3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoic acid

C13H14ClNO2 — CID 123511490

IUPAC3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoic acid
SMILESNc1cc(C(=CC(=O)O)CC2CC2)ccc1Cl
InChIInChI=1S/C13H14ClNO2/c14-11-4-3-9(6-12(11)15)10(7-13(16)17)5-8-1-2-8/h3-4,6-8H,1-2,5,15H2,(H,16,17)
InChIKeyXNFUVXSFTIATBH-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.19
Rot. Bonds4

About 3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoic acid

3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoic acid (PubChem CID 123511490) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoic acid.

Molecular Properties

Compound Name3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoic acid
PubChem CID123511490
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoic acid
SMILESNc1cc(C(=CC(=O)O)CC2CC2)ccc1Cl
InChIInChI=1S/C13H14ClNO2/c14-11-4-3-9(6-12(11)15)10(7-13(16)17)5-8-1-2-8/h3-4,6-8H,1-2,5,15H2,(H,16,17)
InChIKeyXNFUVXSFTIATBH-UHFFFAOYSA-N
XLogP3.19
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoic 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

tert-butyl (Z)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate
CID 125497128
tert-butyl (E)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate
CID 89460146
3-(3-amino-4-chlorophenyl)-4-(1-methylcyclopropyl)but-2-enoic acid
CID 123847199
3-amino-4-chloro-N-(cyclopropylmethyl)benzamide
CID 16795062
3-amino-4-chloro-N-(cyclopropylmethyl)-N-ethylbenzamide
CID 63955717
2-cyclobutylethyl 3-amino-4-chlorobenzoate
CID 106202993
(3-amino-4-chlorophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43133119
(3-amino-4-chlorophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 54905693
(3-amino-4-chlorophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107209964
[2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764773
3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid
CID 57110689
1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid
CID 79310414

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoic acid?
The IUPAC name of 3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoic acid (CID 123511490) is 3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoic acid.
What is the SMILES notation for 3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoic acid?
The canonical SMILES for 3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoic acid is Nc1cc(C(=CC(=O)O)CC2CC2)ccc1Cl.
What is the InChIKey of 3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoic acid?
The InChIKey is XNFUVXSFTIATBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c14-11-4-3-9(6-12(11)15)10(7-13(16)17)5-8-1-2-8/h3-4,6-8H,1-2,5,15H2,(H,16,17).
What are the key properties of 3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoic acid?
3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoic acid has a molecular weight of 251.71 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoic acid is sourced from PubChem (CID 123511490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).