amino (E)-3-(2-chlorophenyl)prop-2-enoate

C9H8ClNO2 — CID 10012953

IUPACamino (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESNOC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C9H8ClNO2/c10-8-4-2-1-3-7(8)5-6-9(12)13-11/h1-6H,11H2/b6-5+
InChIKeyDSZGAQJBAGFLGT-AATRIKPKSA-N
MW197.62 g/mol
LogP1.77
Rot. Bonds2

About amino (E)-3-(2-chlorophenyl)prop-2-enoate

amino (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 10012953) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is amino (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameamino (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID10012953
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Nameamino (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESNOC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C9H8ClNO2/c10-8-4-2-1-3-7(8)5-6-9(12)13-11/h1-6H,11H2/b6-5+
InChIKeyDSZGAQJBAGFLGT-AATRIKPKSA-N
XLogP1.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino (E)-3-(2-chlorophenyl)prop-2-enoate 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

(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(2,5-dioxopyrrolidin-1-yl) 3-(2-chlorophenyl)prop-2-enoate
CID 4777919
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
2-phenoxyethyl 3-(2-chlorophenyl)prop-2-enoate
CID 4980822
[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2413557
(E)-1,3-bis(2-chlorophenyl)prop-2-en-1-one
CID 5388429
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6219278
ethyl (E)-4-(2-chlorophenyl)-2-oxobut-3-enoate
CID 53386631
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022261
[2-(N-methylanilino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 4166731
(4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6055047
(Z)-4-(2-chlorophenyl)-1,1,1-trifluorobut-3-en-2-one
CID 23274147

Frequently Asked Questions

What is the IUPAC name of amino (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of amino (E)-3-(2-chlorophenyl)prop-2-enoate (CID 10012953) is amino (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for amino (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for amino (E)-3-(2-chlorophenyl)prop-2-enoate is NOC(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of amino (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is DSZGAQJBAGFLGT-AATRIKPKSA-N. The full InChI is InChI=1S/C9H8ClNO2/c10-8-4-2-1-3-7(8)5-6-9(12)13-11/h1-6H,11H2/b6-5+.
What are the key properties of amino (E)-3-(2-chlorophenyl)prop-2-enoate?
amino (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 197.62 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 10012953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).