6-bromo-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-amine;4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C75H81BrClN21O10 — CID 162020928

About 6-bromo-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-amine;4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

6-bromo-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-amine;4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 162020928) has the molecular formula C75H81BrClN21O10 and a molecular weight of 1551.97 g/mol. Its IUPAC name is 6-bromo-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-amine;4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: 6-bromo-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-amine;4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 162020928
• Molecular Formula: C75H81BrClN21O10
• Molecular Weight: 1551.97 g/mol
• Exact Mass: 1549.53
• IUPAC Name: 6-bromo-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-amine;4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: Brc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.Clc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.O=[N+]([O-])c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
• InChI: InChI=1S/C14H16N4O3.C13H15N3O.C12H12BrN3O.C12H12ClN3O.C12H12N4O3.C12H14N4O/c1-20-14(19)17-10-2-3-13-12(6-10)18(4-5-21-13)8-11-7-15-9-16-11;1-10-2-3-13-12(6-10)16(4-5-17-13)8-11-7-14-9-15-11;2*13-9-1-2-12-11(5-9)16(3-4-17-12)7-10-6-14-8-15-10;17-16(18)10-1-2-12-11(5-10)15(3-4-19-12)7-9-6-13-8-14-9;13-9-1-2-12-11(5-9)16(3-4-17-12)7-10-6-14-8-15-10/h2-3,6-7,9H,4-5,8H2,1H3,(H,15,16)(H,17,19);2-3,6-7,9H,4-5,8H2,1H3,(H,14,15);2*1-2,5-6,8H,3-4,7H2,(H,14,15);1-2,5-6,8H,3-4,7H2,(H,13,14);1-2,5-6,8H,3-4,7,13H2,(H,14,15)
• InChIKey: YUSTYZYCGVYCLJ-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 354.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1551.97
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-amine;4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of 6-bromo-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-amine;4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 162020928) is 6-bromo-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-amine;4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for 6-bromo-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-amine;4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for 6-bromo-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-amine;4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is Brc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.Clc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.O=[N+]([O-])c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.

What is the InChIKey of 6-bromo-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-amine;4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is YUSTYZYCGVYCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3.C13H15N3O.C12H12BrN3O.C12H12ClN3O.C12H12N4O3.C12H14N4O/c1-20-14(19)17-10-2-3-13-12(6-10)18(4-5-21-13)8-11-7-15-9-16-11;1-10-2-3-13-12(6-10)16(4-5-17-13)8-11-7-14-9-15-11;2*13-9-1-2-12-11(5-9)16(3-4-17-12)7-10-6-14-8-15-10;17-16(18)10-1-2-12-11(5-10)15(3-4-19-12)7-9-6-13-8-14-9;13-9-1-2-12-11(5-9)16(3-4-17-12)7-10-6-14-8-15-10/h2-3,6-7,9H,4-5,8H2,1H3,(H,15,16)(H,17,19);2-3,6-7,9H,4-5,8H2,1H3,(H,14,15);2*1-2,5-6,8H,3-4,7H2,(H,14,15);1-2,5-6,8H,3-4,7H2,(H,13,14);1-2,5-6,8H,3-4,7,13H2,(H,14,15).

What are the key properties of 6-bromo-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-amine;4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

6-bromo-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-amine;4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 1551.97 g/mol, XLogP of 12.25, 14 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-amine;4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 162020928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).