6-bromo-4-methyl-2-oxochromene-3-carboxylic acid

C11H7BrO4 — CID 56650009

IUPAC6-bromo-4-methyl-2-oxochromene-3-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)oc2ccc(Br)cc12
InChIInChI=1S/C11H7BrO4/c1-5-7-4-6(12)2-3-8(7)16-11(15)9(5)10(13)14/h2-4H,1H3,(H,13,14)
InChIKeyBWBWVUJRXNIUMA-UHFFFAOYSA-N
MW283.08 g/mol
LogP2.56
Rot. Bonds1

About 6-bromo-4-methyl-2-oxochromene-3-carboxylic acid

6-bromo-4-methyl-2-oxochromene-3-carboxylic acid (PubChem CID 56650009) has the molecular formula C11H7BrO4 and a molecular weight of 283.08 g/mol. Its IUPAC name is 6-bromo-4-methyl-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-methyl-2-oxochromene-3-carboxylic acid
PubChem CID56650009
Molecular FormulaC11H7BrO4
Molecular Weight283.08 g/mol
Exact Mass281.95
IUPAC Name6-bromo-4-methyl-2-oxochromene-3-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)oc2ccc(Br)cc12
InChIInChI=1S/C11H7BrO4/c1-5-7-4-6(12)2-3-8(7)16-11(15)9(5)10(13)14/h2-4H,1H3,(H,13,14)
InChIKeyBWBWVUJRXNIUMA-UHFFFAOYSA-N
XLogP2.56
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.08
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
CID 122370130
(3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122112580
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one
CID 119519398
N-(3-aminopropyl)-6-bromo-4-methyl-2-oxochromene-3-carboxamide;hydrochloride
CID 119407472
3-[4-(aminomethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one;hydrochloride
CID 119423619
6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one
CID 119491505
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
1-(5-bromo-3-methyl-1-benzofuran-2-yl)propan-2-one
CID 82264330
2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid
CID 54746540
7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid
CID 102547088
(5-bromofuran-2-yl)-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone
CID 113437676

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-methyl-2-oxochromene-3-carboxylic acid?
The IUPAC name of 6-bromo-4-methyl-2-oxochromene-3-carboxylic acid (CID 56650009) is 6-bromo-4-methyl-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 6-bromo-4-methyl-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 6-bromo-4-methyl-2-oxochromene-3-carboxylic acid is Cc1c(C(=O)O)c(=O)oc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-4-methyl-2-oxochromene-3-carboxylic acid?
The InChIKey is BWBWVUJRXNIUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrO4/c1-5-7-4-6(12)2-3-8(7)16-11(15)9(5)10(13)14/h2-4H,1H3,(H,13,14).
What are the key properties of 6-bromo-4-methyl-2-oxochromene-3-carboxylic acid?
6-bromo-4-methyl-2-oxochromene-3-carboxylic acid has a molecular weight of 283.08 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-methyl-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 56650009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).