2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid

C11H9BrN2O4 — CID 114880173

IUPAC2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid
SMILESN#Cc1c(Br)cccc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H9BrN2O4/c12-8-2-1-3-9(7(8)4-13)14(5-10(15)16)6-11(17)18/h1-3H,5-6H2,(H,15,16)(H,17,18)
InChIKeyIHVCURNGEKRLBG-UHFFFAOYSA-N
MW313.11 g/mol
LogP1.30
Rot. Bonds5

About 2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid

2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid (PubChem CID 114880173) has the molecular formula C11H9BrN2O4 and a molecular weight of 313.11 g/mol. Its IUPAC name is 2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid
PubChem CID114880173
Molecular FormulaC11H9BrN2O4
Molecular Weight313.11 g/mol
Exact Mass311.97
IUPAC Name2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid
SMILESN#Cc1c(Br)cccc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H9BrN2O4/c12-8-2-1-3-9(7(8)4-13)14(5-10(15)16)6-11(17)18/h1-3H,5-6H2,(H,15,16)(H,17,18)
InChIKeyIHVCURNGEKRLBG-UHFFFAOYSA-N
XLogP1.30
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic 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-[N-(carboxymethyl)-2-cyano-3-fluoroanilino]acetic acid
CID 79513207
2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid
CID 114880071
2-bromo-6-(diethylamino)benzonitrile
CID 75360863
2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid
CID 79265430
2-bromo-6-[ethyl(methyl)amino]benzonitrile
CID 114880583
2-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile
CID 114881266
2,6-dibromobenzonitrile
CID 12683209
2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid;ethane
CID 90830010
2-bromo-6-[ethyl(2-methylbutyl)amino]benzonitrile
CID 114881182
2-bromo-6-[2-cyanopropyl(ethyl)amino]benzonitrile
CID 114880375
4-(3-bromo-2-cyano-N-methylanilino)oxolane-3-carboxylic acid
CID 114880244
2-[(4-aminophenyl)methyl-ethylamino]-6-bromobenzonitrile
CID 114887477

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid?
The IUPAC name of 2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid (CID 114880173) is 2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid.
What is the SMILES notation for 2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid?
The canonical SMILES for 2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid is N#Cc1c(Br)cccc1N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid?
The InChIKey is IHVCURNGEKRLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4/c12-8-2-1-3-9(7(8)4-13)14(5-10(15)16)6-11(17)18/h1-3H,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid?
2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid has a molecular weight of 313.11 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid is sourced from PubChem (CID 114880173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).