2-(3-bromophenyl)-1-ethylbenzimidazole-5-carbonitrile

C16H12BrN3 — CID 65040395

IUPAC2-(3-bromophenyl)-1-ethylbenzimidazole-5-carbonitrile
SMILESCCn1c(-c2cccc(Br)c2)nc2cc(C#N)ccc21
InChIInChI=1S/C16H12BrN3/c1-2-20-15-7-6-11(10-18)8-14(15)19-16(20)12-4-3-5-13(17)9-12/h3-9H,2H2,1H3
InChIKeyRHODEPMTDDNJSA-UHFFFAOYSA-N
MW326.20 g/mol
LogP4.36
Rot. Bonds2

About 2-(3-bromophenyl)-1-ethylbenzimidazole-5-carbonitrile

2-(3-bromophenyl)-1-ethylbenzimidazole-5-carbonitrile (PubChem CID 65040395) has the molecular formula C16H12BrN3 and a molecular weight of 326.20 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-ethylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-ethylbenzimidazole-5-carbonitrile
PubChem CID65040395
Molecular FormulaC16H12BrN3
Molecular Weight326.20 g/mol
Exact Mass325.02
IUPAC Name2-(3-bromophenyl)-1-ethylbenzimidazole-5-carbonitrile
SMILESCCn1c(-c2cccc(Br)c2)nc2cc(C#N)ccc21
InChIInChI=1S/C16H12BrN3/c1-2-20-15-7-6-11(10-18)8-14(15)19-16(20)12-4-3-5-13(17)9-12/h3-9H,2H2,1H3
InChIKeyRHODEPMTDDNJSA-UHFFFAOYSA-N
XLogP4.36
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-ethylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-(3-bromophenyl)-1-ethylbenzimidazole-5-carbonitrile (CID 65040395) is 2-(3-bromophenyl)-1-ethylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(3-bromophenyl)-1-ethylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-(3-bromophenyl)-1-ethylbenzimidazole-5-carbonitrile is CCn1c(-c2cccc(Br)c2)nc2cc(C#N)ccc21.
What is the InChIKey of 2-(3-bromophenyl)-1-ethylbenzimidazole-5-carbonitrile?
The InChIKey is RHODEPMTDDNJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3/c1-2-20-15-7-6-11(10-18)8-14(15)19-16(20)12-4-3-5-13(17)9-12/h3-9H,2H2,1H3.
What are the key properties of 2-(3-bromophenyl)-1-ethylbenzimidazole-5-carbonitrile?
2-(3-bromophenyl)-1-ethylbenzimidazole-5-carbonitrile has a molecular weight of 326.20 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-ethylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 65040395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).