6-chloro-2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine;oxalic acid

C14H16ClN3O5 — CID 18788362

IUPAC6-chloro-2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine;oxalic acid
SMILESCN1CC(C2=NCCN2)Oc2ccc(Cl)cc21.O=C(O)C(=O)O
InChIInChI=1S/C12H14ClN3O.C2H2O4/c1-16-7-11(12-14-4-5-15-12)17-10-3-2-8(13)6-9(10)16;3-1(4)2(5)6/h2-3,6,11H,4-5,7H2,1H3,(H,14,15);(H,3,4)(H,5,6)
InChIKeyPDRIMASMUZLWNN-UHFFFAOYSA-N
MW341.75 g/mol
LogP0.69
Rot. Bonds1

About 6-chloro-2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine;oxalic acid

6-chloro-2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine;oxalic acid (PubChem CID 18788362) has the molecular formula C14H16ClN3O5 and a molecular weight of 341.75 g/mol. Its IUPAC name is 6-chloro-2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine;oxalic acid.

Molecular Properties

Compound Name6-chloro-2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine;oxalic acid
PubChem CID18788362
Molecular FormulaC14H16ClN3O5
Molecular Weight341.75 g/mol
Exact Mass341.08
IUPAC Name6-chloro-2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine;oxalic acid
SMILESCN1CC(C2=NCCN2)Oc2ccc(Cl)cc21.O=C(O)C(=O)O
InChIInChI=1S/C12H14ClN3O.C2H2O4/c1-16-7-11(12-14-4-5-15-12)17-10-3-2-8(13)6-9(10)16;3-1(4)2(5)6/h2-3,6,11H,4-5,7H2,1H3,(H,14,15);(H,3,4)(H,5,6)
InChIKeyPDRIMASMUZLWNN-UHFFFAOYSA-N
XLogP0.69
TPSA111.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine;oxalic acid?
The IUPAC name of 6-chloro-2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine;oxalic acid (CID 18788362) is 6-chloro-2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine;oxalic acid.
What is the SMILES notation for 6-chloro-2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine;oxalic acid?
The canonical SMILES for 6-chloro-2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine;oxalic acid is CN1CC(C2=NCCN2)Oc2ccc(Cl)cc21.O=C(O)C(=O)O.
What is the InChIKey of 6-chloro-2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine;oxalic acid?
The InChIKey is PDRIMASMUZLWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O.C2H2O4/c1-16-7-11(12-14-4-5-15-12)17-10-3-2-8(13)6-9(10)16;3-1(4)2(5)6/h2-3,6,11H,4-5,7H2,1H3,(H,14,15);(H,3,4)(H,5,6).
What are the key properties of 6-chloro-2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine;oxalic acid?
6-chloro-2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine;oxalic acid has a molecular weight of 341.75 g/mol, XLogP of 0.69, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine;oxalic acid is sourced from PubChem (CID 18788362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).