4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine

C12H12N4O3 — CID 23729170

IUPAC4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
SMILESO=[N+]([O-])c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C12H12N4O3/c17-16(18)10-1-2-12-11(5-10)15(3-4-19-12)7-9-6-13-8-14-9/h1-2,5-6,8H,3-4,7H2,(H,13,14)
InChIKeyOJIINRIMFJMZSO-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.72
Rot. Bonds3

About 4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine

4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine (PubChem CID 23729170) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
PubChem CID23729170
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
SMILESO=[N+]([O-])c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C12H12N4O3/c17-16(18)10-1-2-12-11(5-10)15(3-4-19-12)7-9-6-13-8-14-9/h1-2,5-6,8H,3-4,7H2,(H,13,14)
InChIKeyOJIINRIMFJMZSO-UHFFFAOYSA-N
XLogP1.72
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine (CID 23729170) is 4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine is O=[N+]([O-])c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine?
The InChIKey is OJIINRIMFJMZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c17-16(18)10-1-2-12-11(5-10)15(3-4-19-12)7-9-6-13-8-14-9/h1-2,5-6,8H,3-4,7H2,(H,13,14).
What are the key properties of 4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine?
4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine has a molecular weight of 260.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 23729170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).