4-[(Z)-2-chloro-2-(4-fluoro-1H-benzimidazol-2-yl)ethenyl]-1-methylpyrrole-2-carbonitrile

C15H10ClFN4 — CID 167897139

IUPAC4-[(Z)-2-chloro-2-(4-fluoro-1H-benzimidazol-2-yl)ethenyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(/C=C(\Cl)c2nc3c(F)cccc3[nH]2)cc1C#N
InChIInChI=1S/C15H10ClFN4/c1-21-8-9(5-10(21)7-18)6-11(16)15-19-13-4-2-3-12(17)14(13)20-15/h2-6,8H,1H3,(H,19,20)/b11-6-
InChIKeyLBMHBDKERCYYTQ-WDZFZDKYSA-N
MW300.72 g/mol
LogP3.65
Rot. Bonds2

About 4-[(Z)-2-chloro-2-(4-fluoro-1H-benzimidazol-2-yl)ethenyl]-1-methylpyrrole-2-carbonitrile

4-[(Z)-2-chloro-2-(4-fluoro-1H-benzimidazol-2-yl)ethenyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 167897139) has the molecular formula C15H10ClFN4 and a molecular weight of 300.72 g/mol. Its IUPAC name is 4-[(Z)-2-chloro-2-(4-fluoro-1H-benzimidazol-2-yl)ethenyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(Z)-2-chloro-2-(4-fluoro-1H-benzimidazol-2-yl)ethenyl]-1-methylpyrrole-2-carbonitrile
PubChem CID167897139
Molecular FormulaC15H10ClFN4
Molecular Weight300.72 g/mol
Exact Mass300.06
IUPAC Name4-[(Z)-2-chloro-2-(4-fluoro-1H-benzimidazol-2-yl)ethenyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(/C=C(\Cl)c2nc3c(F)cccc3[nH]2)cc1C#N
InChIInChI=1S/C15H10ClFN4/c1-21-8-9(5-10(21)7-18)6-11(16)15-19-13-4-2-3-12(17)14(13)20-15/h2-6,8H,1H3,(H,19,20)/b11-6-
InChIKeyLBMHBDKERCYYTQ-WDZFZDKYSA-N
XLogP3.65
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-chloro-2-(4-fluoro-1H-benzimidazol-2-yl)ethenyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(Z)-2-chloro-2-(4-fluoro-1H-benzimidazol-2-yl)ethenyl]-1-methylpyrrole-2-carbonitrile (CID 167897139) is 4-[(Z)-2-chloro-2-(4-fluoro-1H-benzimidazol-2-yl)ethenyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(Z)-2-chloro-2-(4-fluoro-1H-benzimidazol-2-yl)ethenyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(Z)-2-chloro-2-(4-fluoro-1H-benzimidazol-2-yl)ethenyl]-1-methylpyrrole-2-carbonitrile is Cn1cc(/C=C(\Cl)c2nc3c(F)cccc3[nH]2)cc1C#N.
What is the InChIKey of 4-[(Z)-2-chloro-2-(4-fluoro-1H-benzimidazol-2-yl)ethenyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is LBMHBDKERCYYTQ-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H10ClFN4/c1-21-8-9(5-10(21)7-18)6-11(16)15-19-13-4-2-3-12(17)14(13)20-15/h2-6,8H,1H3,(H,19,20)/b11-6-.
What are the key properties of 4-[(Z)-2-chloro-2-(4-fluoro-1H-benzimidazol-2-yl)ethenyl]-1-methylpyrrole-2-carbonitrile?
4-[(Z)-2-chloro-2-(4-fluoro-1H-benzimidazol-2-yl)ethenyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 300.72 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-chloro-2-(4-fluoro-1H-benzimidazol-2-yl)ethenyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 167897139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).