2-oxochromene-3-carboxylic acid

C20H12O8 — CID 161011590

IUPAC2-oxochromene-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2oc1=O.O=C(O)c1cc2ccccc2oc1=O
InChIInChI=1S/2C10H6O4/c2*11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h2*1-5H,(H,11,12)
InChIKeyTXEPLPATLCFFAN-UHFFFAOYSA-N
MW380.31 g/mol
LogP2.98
Rot. Bonds2

About 2-oxochromene-3-carboxylic acid

2-oxochromene-3-carboxylic acid (PubChem CID 161011590) has the molecular formula C20H12O8 and a molecular weight of 380.31 g/mol. Its IUPAC name is 2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name2-oxochromene-3-carboxylic acid
PubChem CID161011590
Molecular FormulaC20H12O8
Molecular Weight380.31 g/mol
Exact Mass380.05
IUPAC Name2-oxochromene-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2oc1=O.O=C(O)c1cc2ccccc2oc1=O
InChIInChI=1S/2C10H6O4/c2*11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h2*1-5H,(H,11,12)
InChIKeyTXEPLPATLCFFAN-UHFFFAOYSA-N
XLogP2.98
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-oxobenzo[g]chromene-3-carboxylic acid
CID 11345462
3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one
CID 11231641
2-oxochromene-3,6-dicarboxylic acid
CID 22966
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
(2Z)-2-hydroxyiminochromene-3-carboxylic acid
CID 97302642
N-carbamoyl-2-oxochromene-3-carboxamide
CID 849924
3-(2-oxochromene-3-carbonyl)-1,3-oxazolidin-2-one
CID 102136563
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381
2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid
CID 22724800
5-hydroxy-2-oxochromene-3-carboxylic acid
CID 91664855

Frequently Asked Questions

What is the IUPAC name of 2-oxochromene-3-carboxylic acid?
The IUPAC name of 2-oxochromene-3-carboxylic acid (CID 161011590) is 2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 2-oxochromene-3-carboxylic acid?
The canonical SMILES for 2-oxochromene-3-carboxylic acid is O=C(O)c1cc2ccccc2oc1=O.O=C(O)c1cc2ccccc2oc1=O.
What is the InChIKey of 2-oxochromene-3-carboxylic acid?
The InChIKey is TXEPLPATLCFFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H6O4/c2*11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h2*1-5H,(H,11,12).
What are the key properties of 2-oxochromene-3-carboxylic acid?
2-oxochromene-3-carboxylic acid has a molecular weight of 380.31 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 161011590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).