4-[(6-chloro-3-pyridinyl)methyl-imidazol-1-ylamino]benzonitrile

C16H12ClN5 — CID 87835680

IUPAC4-[(6-chloro-3-pyridinyl)methyl-imidazol-1-ylamino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(Cl)nc2)n2ccnc2)cc1
InChIInChI=1S/C16H12ClN5/c17-16-6-3-14(10-20-16)11-22(21-8-7-19-12-21)15-4-1-13(9-18)2-5-15/h1-8,10,12H,11H2
InChIKeyDRHKJYYEHBCPGX-UHFFFAOYSA-N
MW309.76 g/mol
LogP3.27
Rot. Bonds4

About 4-[(6-chloro-3-pyridinyl)methyl-imidazol-1-ylamino]benzonitrile

4-[(6-chloro-3-pyridinyl)methyl-imidazol-1-ylamino]benzonitrile (PubChem CID 87835680) has the molecular formula C16H12ClN5 and a molecular weight of 309.76 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl-imidazol-1-ylamino]benzonitrile.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl-imidazol-1-ylamino]benzonitrile
PubChem CID87835680
Molecular FormulaC16H12ClN5
Molecular Weight309.76 g/mol
Exact Mass309.08
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl-imidazol-1-ylamino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(Cl)nc2)n2ccnc2)cc1
InChIInChI=1S/C16H12ClN5/c17-16-6-3-14(10-20-16)11-22(21-8-7-19-12-21)15-4-1-13(9-18)2-5-15/h1-8,10,12H,11H2
InChIKeyDRHKJYYEHBCPGX-UHFFFAOYSA-N
XLogP3.27
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl-imidazol-1-ylamino]benzonitrile?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl-imidazol-1-ylamino]benzonitrile (CID 87835680) is 4-[(6-chloro-3-pyridinyl)methyl-imidazol-1-ylamino]benzonitrile.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl-imidazol-1-ylamino]benzonitrile?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl-imidazol-1-ylamino]benzonitrile is N#Cc1ccc(N(Cc2ccc(Cl)nc2)n2ccnc2)cc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl-imidazol-1-ylamino]benzonitrile?
The InChIKey is DRHKJYYEHBCPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5/c17-16-6-3-14(10-20-16)11-22(21-8-7-19-12-21)15-4-1-13(9-18)2-5-15/h1-8,10,12H,11H2.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl-imidazol-1-ylamino]benzonitrile?
4-[(6-chloro-3-pyridinyl)methyl-imidazol-1-ylamino]benzonitrile has a molecular weight of 309.76 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl-imidazol-1-ylamino]benzonitrile is sourced from PubChem (CID 87835680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).