(2-chloro-5-methylphenyl)-methylcyanamide

C9H9ClN2 — CID 10654977

IUPAC(2-chloro-5-methylphenyl)-methylcyanamide
SMILESCc1ccc(Cl)c(N(C)C#N)c1
InChIInChI=1S/C9H9ClN2/c1-7-3-4-8(10)9(5-7)12(2)6-11/h3-5H,1-2H3
InChIKeyRAFFGSSQBWEPJQ-UHFFFAOYSA-N
MW180.64 g/mol
LogP2.57
Rot. Bonds1

About (2-chloro-5-methylphenyl)-methylcyanamide

(2-chloro-5-methylphenyl)-methylcyanamide (PubChem CID 10654977) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl)-methylcyanamide.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl)-methylcyanamide
PubChem CID10654977
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name(2-chloro-5-methylphenyl)-methylcyanamide
SMILESCc1ccc(Cl)c(N(C)C#N)c1
InChIInChI=1S/C9H9ClN2/c1-7-3-4-8(10)9(5-7)12(2)6-11/h3-5H,1-2H3
InChIKeyRAFFGSSQBWEPJQ-UHFFFAOYSA-N
XLogP2.57
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 52.57
H-Bond Donors ≤ 50
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-5-ethylphenyl)-methylcyanamide
CID 10559746
(3-chloro-4-methylphenyl)-methylcyanamide
CID 117029380
2-chloro-N,N,4-trimethylaniline
CID 4099980
(3,5-dichloro-2-methoxyphenyl)-methylcyanamide
CID 117043212
1,2-dichloro-4-methylbenzene;zinc
CID 174694337
3-chloro-4-(N,2,4-trimethylanilino)benzonitrile
CID 63511821
3-(2-chloro-5-methylphenyl)propanenitrile
CID 131214076
methyl-(6-methyl-1,3-benzothiazol-2-yl)cyanamide
CID 45077325
5-chloro-2-(N,4-dimethylanilino)benzonitrile
CID 63511822
(2-chloro-4-methylphenyl) cyanate
CID 139562041
4-methyl-2-(N,2,4-trimethylanilino)benzonitrile
CID 63511662
1-cyano-N-(2-methoxy-5-methylphenyl)-N-methylformamide
CID 115171963

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl)-methylcyanamide?
The IUPAC name of (2-chloro-5-methylphenyl)-methylcyanamide (CID 10654977) is (2-chloro-5-methylphenyl)-methylcyanamide.
What is the SMILES notation for (2-chloro-5-methylphenyl)-methylcyanamide?
The canonical SMILES for (2-chloro-5-methylphenyl)-methylcyanamide is Cc1ccc(Cl)c(N(C)C#N)c1.
What is the InChIKey of (2-chloro-5-methylphenyl)-methylcyanamide?
The InChIKey is RAFFGSSQBWEPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2/c1-7-3-4-8(10)9(5-7)12(2)6-11/h3-5H,1-2H3.
What are the key properties of (2-chloro-5-methylphenyl)-methylcyanamide?
(2-chloro-5-methylphenyl)-methylcyanamide has a molecular weight of 180.64 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl)-methylcyanamide is sourced from PubChem (CID 10654977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).