2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile

C16H11Cl2N3O — CID 139624260

IUPAC2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile
SMILESN#CCc1nc2ccccc2n1Cc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C16H11Cl2N3O/c17-11-7-10(8-12(18)16(11)22)9-21-14-4-2-1-3-13(14)20-15(21)5-6-19/h1-4,7-8,22H,5,9H2
InChIKeyMSWKBGXVGHOBEU-UHFFFAOYSA-N
MW332.19 g/mol
LogP4.16
Rot. Bonds3

About 2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile

2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile (PubChem CID 139624260) has the molecular formula C16H11Cl2N3O and a molecular weight of 332.19 g/mol. Its IUPAC name is 2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile
PubChem CID139624260
Molecular FormulaC16H11Cl2N3O
Molecular Weight332.19 g/mol
Exact Mass331.03
IUPAC Name2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile
SMILESN#CCc1nc2ccccc2n1Cc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C16H11Cl2N3O/c17-11-7-10(8-12(18)16(11)22)9-21-14-4-2-1-3-13(14)20-15(21)5-6-19/h1-4,7-8,22H,5,9H2
InChIKeyMSWKBGXVGHOBEU-UHFFFAOYSA-N
XLogP4.16
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 63638416
2-[1-[(3-amino-5-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 103350130
2-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]acetonitrile
CID 55246838
2-[1-[(3-amino-4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 115557365
2-[1-[(3-bromo-4-fluorophenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 63638084
2-[1-[[6-(methylamino)-3-pyridinyl]methyl]benzimidazol-2-yl]acetonitrile
CID 63640165
2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile
CID 830151
2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile
CID 63639478
2-(1-but-2-ynylbenzimidazol-2-yl)acetonitrile
CID 63637903
2-[5-methyl-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 82333203
2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile
CID 64995436
3-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]propan-1-ol
CID 3160745

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile?
The IUPAC name of 2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile (CID 139624260) is 2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile is N#CCc1nc2ccccc2n1Cc1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile?
The InChIKey is MSWKBGXVGHOBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O/c17-11-7-10(8-12(18)16(11)22)9-21-14-4-2-1-3-13(14)20-15(21)5-6-19/h1-4,7-8,22H,5,9H2.
What are the key properties of 2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile?
2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile has a molecular weight of 332.19 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile is sourced from PubChem (CID 139624260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).