5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid

C17H13ClN2O6 — CID 39059719

IUPAC5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid
SMILESO=C(CN1CC(=O)Oc2ccc(Cl)cc21)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C17H13ClN2O6/c18-9-1-4-14-12(5-9)20(8-16(23)26-14)7-15(22)19-10-2-3-13(21)11(6-10)17(24)25/h1-6,21H,7-8H2,(H,19,22)(H,24,25)
InChIKeyXTLRNSDNEJMFIW-UHFFFAOYSA-N
MW376.75 g/mol
LogP2.11
Rot. Bonds4

About 5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid

5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 39059719) has the molecular formula C17H13ClN2O6 and a molecular weight of 376.75 g/mol. Its IUPAC name is 5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid
PubChem CID39059719
Molecular FormulaC17H13ClN2O6
Molecular Weight376.75 g/mol
Exact Mass376.05
IUPAC Name5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid
SMILESO=C(CN1CC(=O)Oc2ccc(Cl)cc21)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C17H13ClN2O6/c18-9-1-4-14-12(5-9)20(8-16(23)26-14)7-15(22)19-10-2-3-13(21)11(6-10)17(24)25/h1-6,21H,7-8H2,(H,19,22)(H,24,25)
InChIKeyXTLRNSDNEJMFIW-UHFFFAOYSA-N
XLogP2.11
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.75
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(3-hydroxyphenyl)acetamide
CID 39059506
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide
CID 39059714
2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 39058832
2-hydroxy-4-[[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 39069910
2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 39060055
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 39059772
N-(5-acetamido-2-methoxyphenyl)-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 56761541
N-(3,4-dichlorophenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059062
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide
CID 39067301
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]acetamide
CID 39059704
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 39067359
2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39059626

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid (CID 39059719) is 5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid is O=C(CN1CC(=O)Oc2ccc(Cl)cc21)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid?
The InChIKey is XTLRNSDNEJMFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O6/c18-9-1-4-14-12(5-9)20(8-16(23)26-14)7-15(22)19-10-2-3-13(21)11(6-10)17(24)25/h1-6,21H,7-8H2,(H,19,22)(H,24,25).
What are the key properties of 5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid?
5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 376.75 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 39059719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).