2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]benzoic acid

C16H12N2O5 — CID 3380263

IUPAC2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]benzoic acid
SMILESO=C1COc2ccc(NC(=O)c3ccccc3C(=O)O)cc2N1
InChIInChI=1S/C16H12N2O5/c19-14-8-23-13-6-5-9(7-12(13)18-14)17-15(20)10-3-1-2-4-11(10)16(21)22/h1-7H,8H2,(H,17,20)(H,18,19)(H,21,22)
InChIKeyLUDTZVVHMSGXIC-UHFFFAOYSA-N
MW312.28 g/mol
LogP1.97
Rot. Bonds3

About 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]benzoic acid

2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]benzoic acid (PubChem CID 3380263) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]benzoic acid
PubChem CID3380263
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]benzoic acid
SMILESO=C1COc2ccc(NC(=O)c3ccccc3C(=O)O)cc2N1
InChIInChI=1S/C16H12N2O5/c19-14-8-23-13-6-5-9(7-12(13)18-14)17-15(20)10-3-1-2-4-11(10)16(21)22/h1-7H,8H2,(H,17,20)(H,18,19)(H,21,22)
InChIKeyLUDTZVVHMSGXIC-UHFFFAOYSA-N
XLogP1.97
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-((4-Phenoxyanilino)carbonyl)benzoic acid
CID 736198
methyl 4-[(Z)-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene)methyl]benzoate
CID 24762081
4'-Methoxyphthalanilic acid
CID 792715
2-({2-[(2-Methoxyanilino)carbonyl]anilino}carbonyl)benzoic acid
CID 982164
N-(2-methoxyphenyl)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)oxy]acetamide
CID 7385118
ethyl 3-{[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetyl]amino}benzoate
CID 20881628
3-{[(2-Methylphenoxy)acetyl]amino}benzoic acid
CID 759347
4-oxo-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-butenoic acid
CID 1472691
4-(3-Carboxypropanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124563
4-(3-Carboxypropyl)-8-[[4-(3-phenylpropoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124623
ST4077068
CID 562801
3-(2-Phenoxyacetamido)benzoic acid
CID 309568

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]benzoic acid (CID 3380263) is 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]benzoic acid is O=C1COc2ccc(NC(=O)c3ccccc3C(=O)O)cc2N1.
What is the InChIKey of 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]benzoic acid?
The InChIKey is LUDTZVVHMSGXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c19-14-8-23-13-6-5-9(7-12(13)18-14)17-15(20)10-3-1-2-4-11(10)16(21)22/h1-7H,8H2,(H,17,20)(H,18,19)(H,21,22).
What are the key properties of 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]benzoic acid?
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]benzoic acid has a molecular weight of 312.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 3380263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).