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

C12H13BrN2O2 — CID 114890222

IUPAC4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid
SMILESCC(CCNc1ccc(Br)cc1C#N)C(=O)O
InChIInChI=1S/C12H13BrN2O2/c1-8(12(16)17)4-5-15-11-3-2-10(13)6-9(11)7-14/h2-3,6,8,15H,4-5H2,1H3,(H,16,17)
InChIKeyZBMAKNKUUJNCKA-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.84
Rot. Bonds5

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

4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid (PubChem CID 114890222) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid
PubChem CID114890222
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid
SMILESCC(CCNc1ccc(Br)cc1C#N)C(=O)O
InChIInChI=1S/C12H13BrN2O2/c1-8(12(16)17)4-5-15-11-3-2-10(13)6-9(11)7-14/h2-3,6,8,15H,4-5H2,1H3,(H,16,17)
InChIKeyZBMAKNKUUJNCKA-UHFFFAOYSA-N
XLogP2.84
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80539560
2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid
CID 114890154
N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide
CID 75519932
4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343
4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80540426
2-(4-bromo-2-cyanoanilino)propanoic acid
CID 82708154
5-bromo-2-[[(3S)-3-hydroxy-4-methoxybutyl]amino]benzonitrile
CID 97350234
5-bromo-2-[[(3R)-3-hydroxy-4-methoxybutyl]amino]benzonitrile
CID 97350233
4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 107285618
4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 80539631
2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid
CID 114890227
3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic acid
CID 114890164

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid?
The IUPAC name of 4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid (CID 114890222) is 4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid?
The canonical SMILES for 4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid is CC(CCNc1ccc(Br)cc1C#N)C(=O)O.
What is the InChIKey of 4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid?
The InChIKey is ZBMAKNKUUJNCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-8(12(16)17)4-5-15-11-3-2-10(13)6-9(11)7-14/h2-3,6,8,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid?
4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid has a molecular weight of 297.15 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid is sourced from PubChem (CID 114890222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).