6-(1-methylimidazole-2-carbonyl)-4H-1,4-benzoxazin-3-one

C13H11N3O3 — CID 82482866

IUPAC6-(1-methylimidazole-2-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCn1ccnc1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H11N3O3/c1-16-5-4-14-13(16)12(18)8-2-3-10-9(6-8)15-11(17)7-19-10/h2-6H,7H2,1H3,(H,15,17)
InChIKeyAXVMVZIBULRXNN-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.98
Rot. Bonds2

About 6-(1-methylimidazole-2-carbonyl)-4H-1,4-benzoxazin-3-one

6-(1-methylimidazole-2-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 82482866) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 6-(1-methylimidazole-2-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-methylimidazole-2-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID82482866
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name6-(1-methylimidazole-2-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCn1ccnc1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H11N3O3/c1-16-5-4-14-13(16)12(18)8-2-3-10-9(6-8)15-11(17)7-19-10/h2-6H,7H2,1H3,(H,15,17)
InChIKeyAXVMVZIBULRXNN-UHFFFAOYSA-N
XLogP0.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17445442
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 25338126
6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one
CID 43161468
6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339523
6-(2-methylfuran-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463267
6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 42954069
6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339539
N-cyclopentyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 60655442
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
N-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 78843937
6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 114021023
3-oxo-N-pyridin-4-yl-4H-1,4-benzoxazine-6-carboxamide
CID 53023811

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylimidazole-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-methylimidazole-2-carbonyl)-4H-1,4-benzoxazin-3-one (CID 82482866) is 6-(1-methylimidazole-2-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-methylimidazole-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-methylimidazole-2-carbonyl)-4H-1,4-benzoxazin-3-one is Cn1ccnc1C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(1-methylimidazole-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is AXVMVZIBULRXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-16-5-4-14-13(16)12(18)8-2-3-10-9(6-8)15-11(17)7-19-10/h2-6H,7H2,1H3,(H,15,17).
What are the key properties of 6-(1-methylimidazole-2-carbonyl)-4H-1,4-benzoxazin-3-one?
6-(1-methylimidazole-2-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 257.25 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylimidazole-2-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82482866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).