1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid

C11H9BrN2O2 — CID 114880227

IUPAC1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
SMILESN#Cc1c(Br)cccc1NC1(C(=O)O)CC1
InChIInChI=1S/C11H9BrN2O2/c12-8-2-1-3-9(7(8)6-13)14-11(4-5-11)10(15)16/h1-3,14H,4-5H2,(H,15,16)
InChIKeyXGJRAYJNXAAUTB-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.35
Rot. Bonds3

About 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid

1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid (PubChem CID 114880227) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
PubChem CID114880227
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Name1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
SMILESN#Cc1c(Br)cccc1NC1(C(=O)O)CC1
InChIInChI=1S/C11H9BrN2O2/c12-8-2-1-3-9(7(8)6-13)14-11(4-5-11)10(15)16/h1-3,14H,4-5H2,(H,15,16)
InChIKeyXGJRAYJNXAAUTB-UHFFFAOYSA-N
XLogP2.35
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-6-[[(2R)-2-cyclopropyl-2-hydroxypropyl]amino]benzonitrile
CID 164634875
2-(2-Cyano-3-fluoroanilino)-2-ethylbutanoic acid
CID 78969312
2-(2-Cyano-3-fluoroanilino)-2-methylbutanoic acid
CID 78969412
2-(2-Cyano-4-fluoroanilino)-2-methylbutanoic acid
CID 79798527
2-(2-Cyano-4-fluoroanilino)-2-ethylbutanoic acid
CID 79806880
2-(3-Bromo-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 107275573
2-[5-Bromo-2-(trifluoromethyl)anilino]-2-methylpentanoic acid
CID 107285441
2-[5-Bromo-2-(trifluoromethyl)anilino]-2-cyclopropylpropanoic acid
CID 107285545
1-[5-Bromo-2-(trifluoromethyl)anilino]cyclopropane-1-carboxylic acid
CID 107285564
2-[5-Bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 107285604
2-[5-Bromo-2-(trifluoromethyl)anilino]-2-ethylbutanoic acid
CID 107285608
2-(3-Bromo-4-cyano-2-fluoroanilino)propanoic acid
CID 107532789

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid (CID 114880227) is 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid is N#Cc1c(Br)cccc1NC1(C(=O)O)CC1.
What is the InChIKey of 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid?
The InChIKey is XGJRAYJNXAAUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c12-8-2-1-3-9(7(8)6-13)14-11(4-5-11)10(15)16/h1-3,14H,4-5H2,(H,15,16).
What are the key properties of 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid?
1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid has a molecular weight of 281.11 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114880227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).