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

C12H11BrN2O2 — CID 82797571

IUPAC2-(2-bromo-4-cyanoanilino)-2-cyclopropylacetic acid
SMILESN#Cc1ccc(NC(C(=O)O)C2CC2)c(Br)c1
InChIInChI=1S/C12H11BrN2O2/c13-9-5-7(6-14)1-4-10(9)15-11(12(16)17)8-2-3-8/h1,4-5,8,11,15H,2-3H2,(H,16,17)
InChIKeyOQVWHPKUJGWKQY-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.60
Rot. Bonds4

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

2-(2-bromo-4-cyanoanilino)-2-cyclopropylacetic acid (PubChem CID 82797571) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 2-(2-bromo-4-cyanoanilino)-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-(2-bromo-4-cyanoanilino)-2-cyclopropylacetic acid
PubChem CID82797571
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name2-(2-bromo-4-cyanoanilino)-2-cyclopropylacetic acid
SMILESN#Cc1ccc(NC(C(=O)O)C2CC2)c(Br)c1
InChIInChI=1S/C12H11BrN2O2/c13-9-5-7(6-14)1-4-10(9)15-11(12(16)17)8-2-3-8/h1,4-5,8,11,15H,2-3H2,(H,16,17)
InChIKeyOQVWHPKUJGWKQY-UHFFFAOYSA-N
XLogP2.60
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-chloroanilino)-2-cyclopropylacetic acid
CID 103259308
2-(2-bromo-4-cyanoanilino)-3-methylbutanoic acid
CID 82796923
4-[(2-amino-1-cyclopropylethyl)amino]-3-bromobenzonitrile
CID 82808861
2-(4-bromo-2,3-dichloroanilino)-2-cyclopropylacetic acid
CID 107791302
(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid
CID 122050341
5-(2-bromo-4-cyanoanilino)hexanoic acid
CID 82847009
2-[(4-cyanophenyl)carbamoylamino]-2-cyclopropylacetic acid
CID 62695579
3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile
CID 107789465
2-(2-bromo-4-cyanoanilino)-3-methylbutanamide
CID 106345596
2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid
CID 103414999
2-(4-chloro-2-iodoanilino)-2-cyclopropylacetic acid
CID 107636575
2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid
CID 54947598

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-cyanoanilino)-2-cyclopropylacetic acid?
The IUPAC name of 2-(2-bromo-4-cyanoanilino)-2-cyclopropylacetic acid (CID 82797571) is 2-(2-bromo-4-cyanoanilino)-2-cyclopropylacetic acid.
What is the SMILES notation for 2-(2-bromo-4-cyanoanilino)-2-cyclopropylacetic acid?
The canonical SMILES for 2-(2-bromo-4-cyanoanilino)-2-cyclopropylacetic acid is N#Cc1ccc(NC(C(=O)O)C2CC2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-cyanoanilino)-2-cyclopropylacetic acid?
The InChIKey is OQVWHPKUJGWKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c13-9-5-7(6-14)1-4-10(9)15-11(12(16)17)8-2-3-8/h1,4-5,8,11,15H,2-3H2,(H,16,17).
What are the key properties of 2-(2-bromo-4-cyanoanilino)-2-cyclopropylacetic acid?
2-(2-bromo-4-cyanoanilino)-2-cyclopropylacetic acid has a molecular weight of 295.14 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-cyanoanilino)-2-cyclopropylacetic acid is sourced from PubChem (CID 82797571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).