4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid

C12H13ClN2O2 — CID 80540426

IUPAC4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid
SMILESCC(CCNc1cc(Cl)ccc1C#N)C(=O)O
InChIInChI=1S/C12H13ClN2O2/c1-8(12(16)17)4-5-15-11-6-10(13)3-2-9(11)7-14/h2-3,6,8,15H,4-5H2,1H3,(H,16,17)
InChIKeyYBSBMHWURMCVLI-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.73
Rot. Bonds5

About 4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid

4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid (PubChem CID 80540426) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid
PubChem CID80540426
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid
SMILESCC(CCNc1cc(Cl)ccc1C#N)C(=O)O
InChIInChI=1S/C12H13ClN2O2/c1-8(12(16)17)4-5-15-11-6-10(13)3-2-9(11)7-14/h2-3,6,8,15H,4-5H2,1H3,(H,16,17)
InChIKeyYBSBMHWURMCVLI-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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Related Compounds

5-(5-chloro-2-cyanoanilino)-2-methylpentanoic acid
CID 113440744
4-(4-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80539560
4-chloro-2-(4-hydroxypentylamino)benzonitrile
CID 107269208
4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid
CID 80539385
4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 80539631
4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid
CID 114890222
2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide
CID 64919197
2-(5-chloro-2-cyanoanilino)acetic acid
CID 63081728
4-chloro-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
CID 95011182
5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid
CID 104683258
(2R)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107567136
3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid
CID 81299735

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid?
The IUPAC name of 4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid (CID 80540426) is 4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid?
The canonical SMILES for 4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid is CC(CCNc1cc(Cl)ccc1C#N)C(=O)O.
What is the InChIKey of 4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid?
The InChIKey is YBSBMHWURMCVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-8(12(16)17)4-5-15-11-6-10(13)3-2-9(11)7-14/h2-3,6,8,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid?
4-(5-chloro-2-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-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid is sourced from PubChem (CID 80540426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).