2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid

C12H13ClN2O2 — CID 78969308

IUPAC2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid
SMILESCCC(C)(Nc1ccc(C#N)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H13ClN2O2/c1-3-12(2,11(16)17)15-9-5-4-8(7-14)10(13)6-9/h4-6,15H,3H2,1-2H3,(H,16,17)
InChIKeyVVRFHFCEHWOESU-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.88
Rot. Bonds4

About 2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid

2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid (PubChem CID 78969308) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid
PubChem CID78969308
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid
SMILESCCC(C)(Nc1ccc(C#N)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H13ClN2O2/c1-3-12(2,11(16)17)15-9-5-4-8(7-14)10(13)6-9/h4-6,15H,3H2,1-2H3,(H,16,17)
InChIKeyVVRFHFCEHWOESU-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid
CID 79624755
2-(4-chloro-3-fluoroanilino)-2-methylbutanoic acid
CID 114997572
2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266932
(2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid
CID 66980891
5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid
CID 104683258
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
2-(3-chloro-4-cyanoanilino)-N-propylacetamide
CID 43346078
3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide
CID 65264787
ethyl 3-(3-chloro-4-cyanoanilino)propanoate
CID 43365474
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
(2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide
CID 61149342
2-[(3-cyano-2-pyridinyl)amino]-2-methylbutanoic acid
CID 79792497

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid?
The IUPAC name of 2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid (CID 78969308) is 2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid?
The canonical SMILES for 2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid is CCC(C)(Nc1ccc(C#N)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid?
The InChIKey is VVRFHFCEHWOESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-3-12(2,11(16)17)15-9-5-4-8(7-14)10(13)6-9/h4-6,15H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid?
2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid has a molecular weight of 252.70 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid is sourced from PubChem (CID 78969308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).