3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea

C11H12ClN3O — CID 20544601

IUPAC3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(CC#N)cc1Cl
InChIInChI=1S/C11H12ClN3O/c1-15(2)11(16)14-10-4-3-8(5-6-13)7-9(10)12/h3-4,7H,5H2,1-2H3,(H,14,16)
InChIKeyFLFQQQCHTPUBBG-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.50
Rot. Bonds2

About 3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea

3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea (PubChem CID 20544601) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea
PubChem CID20544601
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(CC#N)cc1Cl
InChIInChI=1S/C11H12ClN3O/c1-15(2)11(16)14-10-4-3-8(5-6-13)7-9(10)12/h3-4,7H,5H2,1-2H3,(H,14,16)
InChIKeyFLFQQQCHTPUBBG-UHFFFAOYSA-N
XLogP2.50
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyano-3-(2,4-dichlorophenyl)-1-methylurea
CID 134097598
N-[2-chloro-4-(cyanomethyl)phenyl]-7-oxoazepane-2-carboxamide
CID 122151884
2-(3-acetyl-4-chlorophenyl)acetonitrile
CID 155264385
[2-chloro-4-(cyanomethyl)phenyl]boronic acid
CID 75485751
N-[4-(cyanomethyl)phenyl]-2-[(3,4-dichlorophenyl)methyl-methylamino]acetamide
CID 9041893
3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 107809258
3-(4-chloro-2-methylphenyl)-1,1-dimethylurea
CID 551912
3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea
CID 82708797
1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea
CID 108864717
2-(4-amino-3-chlorophenyl)acetonitrile
CID 18621878
3-(5-chloro-2-fluorophenyl)-1,1-dimethylurea
CID 112684763
2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 693146

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea (CID 20544601) is 3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1ccc(CC#N)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea?
The InChIKey is FLFQQQCHTPUBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-15(2)11(16)14-10-4-3-8(5-6-13)7-9(10)12/h3-4,7H,5H2,1-2H3,(H,14,16).
What are the key properties of 3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea?
3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea has a molecular weight of 237.69 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea is sourced from PubChem (CID 20544601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).