3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid

C12H13ClN2O2 — CID 79624755

IUPAC3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1ccc(C#N)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H13ClN2O2/c1-12(2,11(16)17)7-15-9-4-3-8(6-14)10(13)5-9/h3-5,15H,7H2,1-2H3,(H,16,17)
InChIKeyKBMPOPFJMBWPHV-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.73
Rot. Bonds4

About 3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid

3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid (PubChem CID 79624755) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid
PubChem CID79624755
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1ccc(C#N)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H13ClN2O2/c1-12(2,11(16)17)7-15-9-4-3-8(6-14)10(13)5-9/h3-5,15H,7H2,1-2H3,(H,16,17)
InChIKeyKBMPOPFJMBWPHV-UHFFFAOYSA-N
XLogP2.73
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 78969308
2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266932
2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile
CID 63540083
ethyl 3-(3-chloro-4-cyanoanilino)propanoate
CID 43365474
methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
CID 43244757
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid
CID 104683258
3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid
CID 107573955
3-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide
CID 106275070
3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid
CID 62945342
2-(3-chloro-4-cyanoanilino)-N-propylacetamide
CID 43346078
2-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile
CID 64578988

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid (CID 79624755) is 3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid is CC(C)(CNc1ccc(C#N)c(Cl)c1)C(=O)O.
What is the InChIKey of 3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid?
The InChIKey is KBMPOPFJMBWPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-12(2,11(16)17)7-15-9-4-3-8(6-14)10(13)5-9/h3-5,15H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid?
3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid has a molecular weight of 252.70 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79624755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).