(3-chloro-4-cyanophenyl)cyanamide

C8H4ClN3 — CID 62481646

IUPAC(3-chloro-4-cyanophenyl)cyanamide
SMILESN#CNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C8H4ClN3/c9-8-3-7(12-5-11)2-1-6(8)4-10/h1-3,12H
InChIKeyHOBJRIPSVOPJON-UHFFFAOYSA-N
MW177.59 g/mol
LogP2.10
Rot. Bonds1

About (3-chloro-4-cyanophenyl)cyanamide

(3-chloro-4-cyanophenyl)cyanamide (PubChem CID 62481646) has the molecular formula C8H4ClN3 and a molecular weight of 177.59 g/mol. Its IUPAC name is (3-chloro-4-cyanophenyl)cyanamide.

Molecular Properties

Compound Name(3-chloro-4-cyanophenyl)cyanamide
PubChem CID62481646
Molecular FormulaC8H4ClN3
Molecular Weight177.59 g/mol
Exact Mass177.01
IUPAC Name(3-chloro-4-cyanophenyl)cyanamide
SMILESN#CNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C8H4ClN3/c9-8-3-7(12-5-11)2-1-6(8)4-10/h1-3,12H
InChIKeyHOBJRIPSVOPJON-UHFFFAOYSA-N
XLogP2.10
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.59
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(5-chloro-2-fluoroanilino)benzonitrile
CID 55196328
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
1-chloro-N-(3-chloro-4-cyanophenyl)methanesulfonamide
CID 63664296
2-chloro-4-(piperidin-1-ylamino)benzonitrile
CID 83015656
4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile
CID 107898756
1-bromo-N-(3-chloro-4-cyanophenyl)methanesulfonamide
CID 83084506
4-(4-bromo-2-chloroanilino)-2-chlorobenzonitrile
CID 63510934
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
2-chloro-4-[(3-chloro-2-fluorophenyl)methylamino]benzonitrile
CID 115658600
2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040119
2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile
CID 103725007
2-chloro-4-(2,4-dimethylpentylamino)benzonitrile
CID 114200100

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-cyanophenyl)cyanamide?
The IUPAC name of (3-chloro-4-cyanophenyl)cyanamide (CID 62481646) is (3-chloro-4-cyanophenyl)cyanamide.
What is the SMILES notation for (3-chloro-4-cyanophenyl)cyanamide?
The canonical SMILES for (3-chloro-4-cyanophenyl)cyanamide is N#CNc1ccc(C#N)c(Cl)c1.
What is the InChIKey of (3-chloro-4-cyanophenyl)cyanamide?
The InChIKey is HOBJRIPSVOPJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3/c9-8-3-7(12-5-11)2-1-6(8)4-10/h1-3,12H.
What are the key properties of (3-chloro-4-cyanophenyl)cyanamide?
(3-chloro-4-cyanophenyl)cyanamide has a molecular weight of 177.59 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-cyanophenyl)cyanamide is sourced from PubChem (CID 62481646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).