methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate

C12H13ClN2O2 — CID 114003421

IUPACmethyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)CNc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-8(12(16)17-2)7-15-11-4-3-9(6-14)5-10(11)13/h3-5,8,15H,7H2,1-2H3
InChIKeyDVDQNGKJDYLVNX-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.43
Rot. Bonds4

About methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate

methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate (PubChem CID 114003421) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate
PubChem CID114003421
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Namemethyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)CNc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-8(12(16)17-2)7-15-11-4-3-9(6-14)5-10(11)13/h3-5,8,15H,7H2,1-2H3
InChIKeyDVDQNGKJDYLVNX-UHFFFAOYSA-N
XLogP2.43
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate 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

methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate
CID 107808913
4-(2-aminopropylamino)-3-chlorobenzonitrile
CID 63732969
methyl 3-(4-bromo-2-chloroanilino)-2-methylpropanoate
CID 43538645
4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 80539631
methyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate
CID 66114229
methyl 3-(2-chloro-4-cyanoanilino)butanoate
CID 107807819
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268
3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 113430538
2-(2-chloro-4-cyanoanilino)butanamide
CID 107807872
(2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide
CID 107808073
3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile
CID 107807565
2-(2-chloro-4-cyanoanilino)-3-methylbutanamide
CID 106345598

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate?
The IUPAC name of methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate (CID 114003421) is methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate?
The canonical SMILES for methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate is COC(=O)C(C)CNc1ccc(C#N)cc1Cl.
What is the InChIKey of methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate?
The InChIKey is DVDQNGKJDYLVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-8(12(16)17-2)7-15-11-4-3-9(6-14)5-10(11)13/h3-5,8,15H,7H2,1-2H3.
What are the key properties of methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate?
methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate has a molecular weight of 252.70 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate is sourced from PubChem (CID 114003421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).