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

C12H13ClN2O2 — CID 80539631

IUPAC4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid
SMILESCC(CCNc1ccc(C#N)cc1Cl)C(=O)O
InChIInChI=1S/C12H13ClN2O2/c1-8(12(16)17)4-5-15-11-3-2-9(7-14)6-10(11)13/h2-3,6,8,15H,4-5H2,1H3,(H,16,17)
InChIKeyPNMWVEHZKTYDRR-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.73
Rot. Bonds5

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

4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid (PubChem CID 80539631) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid
PubChem CID80539631
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid
SMILESCC(CCNc1ccc(C#N)cc1Cl)C(=O)O
InChIInChI=1S/C12H13ClN2O2/c1-8(12(16)17)4-5-15-11-3-2-9(7-14)6-10(11)13/h2-3,6,8,15H,4-5H2,1H3,(H,16,17)
InChIKeyPNMWVEHZKTYDRR-UHFFFAOYSA-N
XLogP2.73
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid?
The IUPAC name of 4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid (CID 80539631) is 4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid?
The canonical SMILES for 4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid is CC(CCNc1ccc(C#N)cc1Cl)C(=O)O.
What is the InChIKey of 4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid?
The InChIKey is PNMWVEHZKTYDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-8(12(16)17)4-5-15-11-3-2-9(7-14)6-10(11)13/h2-3,6,8,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid?
4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid has a molecular weight of 252.70 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid is sourced from PubChem (CID 80539631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).