3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid

C12H13BrN2O2 — CID 114890044

IUPAC3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid
SMILESCC(CN(C)c1ccc(Br)cc1C#N)C(=O)O
InChIInChI=1S/C12H13BrN2O2/c1-8(12(16)17)7-15(2)11-4-3-10(13)5-9(11)6-14/h3-5,8H,7H2,1-2H3,(H,16,17)
InChIKeyAXRDZDNDXPJZDH-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.48
Rot. Bonds4

About 3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid

3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid (PubChem CID 114890044) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid
PubChem CID114890044
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid
SMILESCC(CN(C)c1ccc(Br)cc1C#N)C(=O)O
InChIInChI=1S/C12H13BrN2O2/c1-8(12(16)17)7-15(2)11-4-3-10(13)5-9(11)6-14/h3-5,8H,7H2,1-2H3,(H,16,17)
InChIKeyAXRDZDNDXPJZDH-UHFFFAOYSA-N
XLogP2.48
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-cyano-N-methylanilino)-N-(2-methylpropyl)acetamide
CID 114890848
3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285477
N-acetyl-N-(4-bromo-2-cyanophenyl)acetamide
CID 59418663
3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide
CID 75482314
4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid
CID 114890222
3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 122064988
5-bromo-2-[methyl-[3-(methylamino)propyl]amino]benzonitrile
CID 114894134
3-(3-amino-5-cyano-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 122064710
5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile
CID 107927024
2-(4-bromo-2-cyanoanilino)propanoic acid
CID 82708154
3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid
CID 55007341
2-(4-bromo-2-cyano-N-ethylanilino)acetamide
CID 103102407

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid (CID 114890044) is 3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid is CC(CN(C)c1ccc(Br)cc1C#N)C(=O)O.
What is the InChIKey of 3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid?
The InChIKey is AXRDZDNDXPJZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-8(12(16)17)7-15(2)11-4-3-10(13)5-9(11)6-14/h3-5,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid?
3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid has a molecular weight of 297.15 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 114890044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).