3-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid

C13H10ClNO6 — CID 92845763

IUPAC3-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc2cc(Cl)c(O)cc2oc1=O
InChIInChI=1S/C13H10ClNO6/c14-8-4-6-3-7(12(19)15-2-1-11(17)18)13(20)21-10(6)5-9(8)16/h3-5,16H,1-2H2,(H,15,19)(H,17,18)
InChIKeyFIVSHWIMNFNJED-UHFFFAOYSA-N
MW311.68 g/mol
LogP1.36
Rot. Bonds4

About 3-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid

3-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid (PubChem CID 92845763) has the molecular formula C13H10ClNO6 and a molecular weight of 311.68 g/mol. Its IUPAC name is 3-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid
PubChem CID92845763
Molecular FormulaC13H10ClNO6
Molecular Weight311.68 g/mol
Exact Mass311.02
IUPAC Name3-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc2cc(Cl)c(O)cc2oc1=O
InChIInChI=1S/C13H10ClNO6/c14-8-4-6-3-7(12(19)15-2-1-11(17)18)13(20)21-10(6)5-9(8)16/h3-5,16H,1-2H2,(H,15,19)(H,17,18)
InChIKeyFIVSHWIMNFNJED-UHFFFAOYSA-N
XLogP1.36
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.68
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-2-(4-formyl-5-methylidene-2H-1,3-thiazin-2-yl)acetic acid
CID 89292548
8-chloro-2-oxo-N-(2-phenylethyl)chromene-3-carboxamide
CID 100794727
6-chloro-7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid
CID 89307657
7-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide
CID 118708727
N-[3-(dimethylamino)-3-oxopropyl]-2-oxochromene-3-carboxamide
CID 91954791
6-methyl-2-oxo-N-propylchromene-3-carboxamide
CID 100794324
3-[(2,3-dihydroxybenzoyl)amino]propanoic acid
CID 114343241
6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid
CID 102543476
6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid
CID 102543472
6-bromo-2-oxo-N-(3-phenylpropyl)chromene-3-carboxamide
CID 3816186
2-[5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-3-sulfinothiophen-2-yl]acetic acid
CID 118327988
2-oxo-N-[(E)-4-phenylbut-3-enyl]chromene-3-carboxamide
CID 110667582

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid (CID 92845763) is 3-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid is O=C(O)CCNC(=O)c1cc2cc(Cl)c(O)cc2oc1=O.
What is the InChIKey of 3-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid?
The InChIKey is FIVSHWIMNFNJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO6/c14-8-4-6-3-7(12(19)15-2-1-11(17)18)13(20)21-10(6)5-9(8)16/h3-5,16H,1-2H2,(H,15,19)(H,17,18).
What are the key properties of 3-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid?
3-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid has a molecular weight of 311.68 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 92845763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).