(2-chloro-4,6-dimethylphenyl)cyanamide

C9H9ClN2 — CID 117027810

IUPAC(2-chloro-4,6-dimethylphenyl)cyanamide
SMILESCc1cc(C)c(NC#N)c(Cl)c1
InChIInChI=1S/C9H9ClN2/c1-6-3-7(2)9(12-5-11)8(10)4-6/h3-4,12H,1-2H3
InChIKeyVJNQZQLBBUQQJK-UHFFFAOYSA-N
MW180.64 g/mol
LogP2.85
Rot. Bonds1

About (2-chloro-4,6-dimethylphenyl)cyanamide

(2-chloro-4,6-dimethylphenyl)cyanamide (PubChem CID 117027810) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is (2-chloro-4,6-dimethylphenyl)cyanamide.

Molecular Properties

Compound Name(2-chloro-4,6-dimethylphenyl)cyanamide
PubChem CID117027810
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name(2-chloro-4,6-dimethylphenyl)cyanamide
SMILESCc1cc(C)c(NC#N)c(Cl)c1
InChIInChI=1S/C9H9ClN2/c1-6-3-7(2)9(12-5-11)8(10)4-6/h3-4,12H,1-2H3
InChIKeyVJNQZQLBBUQQJK-UHFFFAOYSA-N
XLogP2.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-4,6-dimethyl-N-[methyl(methylidene)-λ4-sulfanyl]aniline
CID 145156004
6-(2-chloro-4,6-dimethylanilino)pyridine-3-carbonitrile
CID 82120847
N-(2-chloro-4,6-dimethylphenyl)-2-(3-cyanoanilino)acetamide
CID 109008815
(Z)-N-tert-butyl-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide
CID 108837919
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
2-chloro-4,6-dimethyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82088072
N-(2-chloro-4,6-dimethylphenyl)-2-(methylamino)acetamide
CID 83537406
2-bromo-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 81223490
2,4,5-trichloro-6-(2-chloro-6-fluoro-4-methylanilino)benzene-1,3-dicarbonitrile
CID 89300272
2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
CID 27063016
(Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854639
N'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide
CID 108955380

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,6-dimethylphenyl)cyanamide?
The IUPAC name of (2-chloro-4,6-dimethylphenyl)cyanamide (CID 117027810) is (2-chloro-4,6-dimethylphenyl)cyanamide.
What is the SMILES notation for (2-chloro-4,6-dimethylphenyl)cyanamide?
The canonical SMILES for (2-chloro-4,6-dimethylphenyl)cyanamide is Cc1cc(C)c(NC#N)c(Cl)c1.
What is the InChIKey of (2-chloro-4,6-dimethylphenyl)cyanamide?
The InChIKey is VJNQZQLBBUQQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2/c1-6-3-7(2)9(12-5-11)8(10)4-6/h3-4,12H,1-2H3.
What are the key properties of (2-chloro-4,6-dimethylphenyl)cyanamide?
(2-chloro-4,6-dimethylphenyl)cyanamide has a molecular weight of 180.64 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,6-dimethylphenyl)cyanamide is sourced from PubChem (CID 117027810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).