2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid

C12H8BrNO6 — CID 54746540

IUPAC2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cc(Br)ccc2oc1=O
InChIInChI=1S/C12H8BrNO6/c13-5-1-2-7-6(3-5)10(17)9(12(19)20-7)11(18)14-4-8(15)16/h1-3,17H,4H2,(H,14,18)(H,15,16)
InChIKeyZZJGCGHVRHPFSS-UHFFFAOYSA-N
MW342.10 g/mol
LogP1.08
Rot. Bonds3

About 2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid

2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid (PubChem CID 54746540) has the molecular formula C12H8BrNO6 and a molecular weight of 342.10 g/mol. Its IUPAC name is 2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid
PubChem CID54746540
Molecular FormulaC12H8BrNO6
Molecular Weight342.10 g/mol
Exact Mass340.95
IUPAC Name2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cc(Br)ccc2oc1=O
InChIInChI=1S/C12H8BrNO6/c13-5-1-2-7-6(3-5)10(17)9(12(19)20-7)11(18)14-4-8(15)16/h1-3,17H,4H2,(H,14,18)(H,15,16)
InChIKeyZZJGCGHVRHPFSS-UHFFFAOYSA-N
XLogP1.08
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.10
LogP ≤ 51.08
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-[[4-hydroxy-7-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid
CID 54734814
6-bromo-4-methyl-2-oxochromene-3-carboxylic acid
CID 56650009
N-(3-aminopropyl)-6-bromo-4-methyl-2-oxochromene-3-carboxamide;hydrochloride
CID 119407472
2-[[4-hydroxy-8-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid
CID 54734827
2-[[8-(2-chlorophenyl)-4-hydroxy-2-oxochromene-3-carbonyl]amino]acetic acid
CID 54734815
N-(3-amino-2-methylpropyl)-6-bromo-4-methyl-2-oxochromene-3-carboxamide;hydrochloride
CID 119997583
6-bromo-N-[(2R)-2-(ethylamino)propyl]-4-methyl-2-oxochromene-3-carboxamide
CID 120653517
sodium 6-bromo-4-hydroxy-3-nitrochromen-2-one
CID 54710982
methyl 2,2-bis(6-bromo-4-hydroxy-2-oxochromen-3-yl)acetate
CID 54678013
N-(6-benzamidohexyl)-4-hydroxy-2-oxochromene-3-carboxamide
CID 54706041
3-(2-bromoacetyl)-6-[[3-(2-bromoacetyl)-4-hydroxy-2-oxochromen-6-yl]methyl]-4-hydroxychromen-2-one
CID 54745952
tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate
CID 88856601

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid (CID 54746540) is 2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2cc(Br)ccc2oc1=O.
What is the InChIKey of 2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid?
The InChIKey is ZZJGCGHVRHPFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO6/c13-5-1-2-7-6(3-5)10(17)9(12(19)20-7)11(18)14-4-8(15)16/h1-3,17H,4H2,(H,14,18)(H,15,16).
What are the key properties of 2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid?
2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid has a molecular weight of 342.10 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 54746540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).