[1-[(4-chlorophenyl)methyl]-2-pyridinylidene]cyanamide

C13H10ClN3 — CID 3077874

IUPAC[1-[(4-chlorophenyl)methyl]-2-pyridinylidene]cyanamide
SMILESN#C/N=c1\ccccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H10ClN3/c14-12-6-4-11(5-7-12)9-17-8-2-1-3-13(17)16-10-15/h1-8H,9H2/b16-13+
InChIKeyXJCDFOUSUSEHOK-DTQAZKPQSA-N
MW243.70 g/mol
LogP2.57
Rot. Bonds2

About [1-[(4-chlorophenyl)methyl]-2-pyridinylidene]cyanamide

[1-[(4-chlorophenyl)methyl]-2-pyridinylidene]cyanamide (PubChem CID 3077874) has the molecular formula C13H10ClN3 and a molecular weight of 243.70 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]-2-pyridinylidene]cyanamide.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]-2-pyridinylidene]cyanamide
PubChem CID3077874
Molecular FormulaC13H10ClN3
Molecular Weight243.70 g/mol
Exact Mass243.06
IUPAC Name[1-[(4-chlorophenyl)methyl]-2-pyridinylidene]cyanamide
SMILESN#C/N=c1\ccccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H10ClN3/c14-12-6-4-11(5-7-12)9-17-8-2-1-3-13(17)16-10-15/h1-8H,9H2/b16-13+
InChIKeyXJCDFOUSUSEHOK-DTQAZKPQSA-N
XLogP2.57
TPSA41.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.70
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]-2-pyridinylidene]cyanamide?
The IUPAC name of [1-[(4-chlorophenyl)methyl]-2-pyridinylidene]cyanamide (CID 3077874) is [1-[(4-chlorophenyl)methyl]-2-pyridinylidene]cyanamide.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]-2-pyridinylidene]cyanamide?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]-2-pyridinylidene]cyanamide is N#C/N=c1\ccccn1Cc1ccc(Cl)cc1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]-2-pyridinylidene]cyanamide?
The InChIKey is XJCDFOUSUSEHOK-DTQAZKPQSA-N. The full InChI is InChI=1S/C13H10ClN3/c14-12-6-4-11(5-7-12)9-17-8-2-1-3-13(17)16-10-15/h1-8H,9H2/b16-13+.
What are the key properties of [1-[(4-chlorophenyl)methyl]-2-pyridinylidene]cyanamide?
[1-[(4-chlorophenyl)methyl]-2-pyridinylidene]cyanamide has a molecular weight of 243.70 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]-2-pyridinylidene]cyanamide is sourced from PubChem (CID 3077874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).