2-(8-methyl-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylic acid

C18H12N2O4 — CID 22587966

IUPAC2-(8-methyl-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylic acid
SMILESCc1cccc2cc(-c3nc4ccc(C(=O)O)cc4[nH]3)c(=O)oc12
InChIInChI=1S/C18H12N2O4/c1-9-3-2-4-10-7-12(18(23)24-15(9)10)16-19-13-6-5-11(17(21)22)8-14(13)20-16/h2-8H,1H3,(H,19,20)(H,21,22)
InChIKeyKWXWMCCANYPQOT-UHFFFAOYSA-N
MW320.30 g/mol
LogP3.34
Rot. Bonds2

About 2-(8-methyl-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylic acid

2-(8-methyl-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 22587966) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-(8-methyl-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(8-methyl-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylic acid
PubChem CID22587966
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Name2-(8-methyl-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylic acid
SMILESCc1cccc2cc(-c3nc4ccc(C(=O)O)cc4[nH]3)c(=O)oc12
InChIInChI=1S/C18H12N2O4/c1-9-3-2-4-10-7-12(18(23)24-15(9)10)16-19-13-6-5-11(17(21)22)8-14(13)20-16/h2-8H,1H3,(H,19,20)(H,21,22)
InChIKeyKWXWMCCANYPQOT-UHFFFAOYSA-N
XLogP3.34
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(8-methyl-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylic acid (CID 22587966) is 2-(8-methyl-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(8-methyl-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(8-methyl-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylic acid is Cc1cccc2cc(-c3nc4ccc(C(=O)O)cc4[nH]3)c(=O)oc12.
What is the InChIKey of 2-(8-methyl-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is KWXWMCCANYPQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4/c1-9-3-2-4-10-7-12(18(23)24-15(9)10)16-19-13-6-5-11(17(21)22)8-14(13)20-16/h2-8H,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-(8-methyl-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylic acid?
2-(8-methyl-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 320.30 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 22587966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).