1-(3,6-dihydro-2H-pyran-4-yl)benzimidazole-5-carboxylic acid

C13H12N2O3 — CID 130229154

IUPAC1-(3,6-dihydro-2H-pyran-4-yl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)ncn2C1=CCOCC1
InChIInChI=1S/C13H12N2O3/c16-13(17)9-1-2-12-11(7-9)14-8-15(12)10-3-5-18-6-4-10/h1-3,7-8H,4-6H2,(H,16,17)
InChIKeyPHSICIMOJDSCMB-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.00
Rot. Bonds2

About 1-(3,6-dihydro-2H-pyran-4-yl)benzimidazole-5-carboxylic acid

1-(3,6-dihydro-2H-pyran-4-yl)benzimidazole-5-carboxylic acid (PubChem CID 130229154) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1-(3,6-dihydro-2H-pyran-4-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3,6-dihydro-2H-pyran-4-yl)benzimidazole-5-carboxylic acid
PubChem CID130229154
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name1-(3,6-dihydro-2H-pyran-4-yl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)ncn2C1=CCOCC1
InChIInChI=1S/C13H12N2O3/c16-13(17)9-1-2-12-11(7-9)14-8-15(12)10-3-5-18-6-4-10/h1-3,7-8H,4-6H2,(H,16,17)
InChIKeyPHSICIMOJDSCMB-UHFFFAOYSA-N
XLogP2.00
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-morpholin-4-ylbenzimidazole-5-carboxylic acid
CID 83019703
1-(2,6-dichloro-4-fluorophenyl)benzimidazole-5-carboxylic acid
CID 83078714
1-(1,5-dimethylpyrazol-3-yl)benzimidazole-5-carboxylic acid
CID 114253802
1-(2-propylphenyl)benzimidazole-5-carboxylic acid
CID 63549717
1-(3-chloro-5-fluorophenyl)benzimidazole-5-carboxylic acid
CID 107368788
1-(2-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid
CID 43566633
1-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 4525945
1-(3-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid
CID 63547813
1-(5-bromo-2-methylphenyl)benzimidazole-5-carboxylic acid
CID 43806541
1-(5-bromo-2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 43566681
1-(3-bromophenyl)benzimidazole-5-carboxylic acid;ethane
CID 143546276
1-[2-(2,3-dihydro-1-benzofuran-5-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
CID 142681193

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dihydro-2H-pyran-4-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(3,6-dihydro-2H-pyran-4-yl)benzimidazole-5-carboxylic acid (CID 130229154) is 1-(3,6-dihydro-2H-pyran-4-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(3,6-dihydro-2H-pyran-4-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(3,6-dihydro-2H-pyran-4-yl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)ncn2C1=CCOCC1.
What is the InChIKey of 1-(3,6-dihydro-2H-pyran-4-yl)benzimidazole-5-carboxylic acid?
The InChIKey is PHSICIMOJDSCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-13(17)9-1-2-12-11(7-9)14-8-15(12)10-3-5-18-6-4-10/h1-3,7-8H,4-6H2,(H,16,17).
What are the key properties of 1-(3,6-dihydro-2H-pyran-4-yl)benzimidazole-5-carboxylic acid?
1-(3,6-dihydro-2H-pyran-4-yl)benzimidazole-5-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydro-2H-pyran-4-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 130229154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).