2-(5-bromo-3-pyridinyl)-3-methylbenzimidazole-5-carbonitrile

C14H9BrN4 — CID 104712509

IUPAC2-(5-bromo-3-pyridinyl)-3-methylbenzimidazole-5-carbonitrile
SMILESCn1c(-c2cncc(Br)c2)nc2ccc(C#N)cc21
InChIInChI=1S/C14H9BrN4/c1-19-13-4-9(6-16)2-3-12(13)18-14(19)10-5-11(15)8-17-7-10/h2-5,7-8H,1H3
InChIKeyMBUKHRAFJGCFLX-UHFFFAOYSA-N
MW313.16 g/mol
LogP3.27
Rot. Bonds1

About 2-(5-bromo-3-pyridinyl)-3-methylbenzimidazole-5-carbonitrile

2-(5-bromo-3-pyridinyl)-3-methylbenzimidazole-5-carbonitrile (PubChem CID 104712509) has the molecular formula C14H9BrN4 and a molecular weight of 313.16 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-3-methylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)-3-methylbenzimidazole-5-carbonitrile
PubChem CID104712509
Molecular FormulaC14H9BrN4
Molecular Weight313.16 g/mol
Exact Mass312.00
IUPAC Name2-(5-bromo-3-pyridinyl)-3-methylbenzimidazole-5-carbonitrile
SMILESCn1c(-c2cncc(Br)c2)nc2ccc(C#N)cc21
InChIInChI=1S/C14H9BrN4/c1-19-13-4-9(6-16)2-3-12(13)18-14(19)10-5-11(15)8-17-7-10/h2-5,7-8H,1H3
InChIKeyMBUKHRAFJGCFLX-UHFFFAOYSA-N
XLogP3.27
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)-3-methylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-(5-bromo-3-pyridinyl)-3-methylbenzimidazole-5-carbonitrile (CID 104712509) is 2-(5-bromo-3-pyridinyl)-3-methylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-3-methylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)-3-methylbenzimidazole-5-carbonitrile is Cn1c(-c2cncc(Br)c2)nc2ccc(C#N)cc21.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)-3-methylbenzimidazole-5-carbonitrile?
The InChIKey is MBUKHRAFJGCFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4/c1-19-13-4-9(6-16)2-3-12(13)18-14(19)10-5-11(15)8-17-7-10/h2-5,7-8H,1H3.
What are the key properties of 2-(5-bromo-3-pyridinyl)-3-methylbenzimidazole-5-carbonitrile?
2-(5-bromo-3-pyridinyl)-3-methylbenzimidazole-5-carbonitrile has a molecular weight of 313.16 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)-3-methylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 104712509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).