1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazole-5-carbonitrile

C14H8ClN3O3 — CID 69439865

IUPAC1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)[nH]c(=O)n2-c1cc(Cl)c(O)cc1O
InChIInChI=1S/C14H8ClN3O3/c15-8-4-11(13(20)5-12(8)19)18-10-2-1-7(6-16)3-9(10)17-14(18)21/h1-5,19-20H,(H,17,21)
InChIKeyRMHMIZKUTYQQBF-UHFFFAOYSA-N
MW301.69 g/mol
LogP2.26
Rot. Bonds1

About 1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazole-5-carbonitrile

1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazole-5-carbonitrile (PubChem CID 69439865) has the molecular formula C14H8ClN3O3 and a molecular weight of 301.69 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazole-5-carbonitrile
PubChem CID69439865
Molecular FormulaC14H8ClN3O3
Molecular Weight301.69 g/mol
Exact Mass301.03
IUPAC Name1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)[nH]c(=O)n2-c1cc(Cl)c(O)cc1O
InChIInChI=1S/C14H8ClN3O3/c15-8-4-11(13(20)5-12(8)19)18-10-2-1-7(6-16)3-9(10)17-14(18)21/h1-5,19-20H,(H,17,21)
InChIKeyRMHMIZKUTYQQBF-UHFFFAOYSA-N
XLogP2.26
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazole-5-carbonitrile (CID 69439865) is 1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazole-5-carbonitrile is N#Cc1ccc2c(c1)[nH]c(=O)n2-c1cc(Cl)c(O)cc1O.
What is the InChIKey of 1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazole-5-carbonitrile?
The InChIKey is RMHMIZKUTYQQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3O3/c15-8-4-11(13(20)5-12(8)19)18-10-2-1-7(6-16)3-9(10)17-14(18)21/h1-5,19-20H,(H,17,21).
What are the key properties of 1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazole-5-carbonitrile?
1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazole-5-carbonitrile has a molecular weight of 301.69 g/mol, XLogP of 2.26, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 69439865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).