(E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide

C12H11BrClNO — CID 115636560

IUPAC(E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide
SMILESC=C(Cl)CNC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C12H11BrClNO/c1-9(14)8-15-12(16)6-5-10-3-2-4-11(13)7-10/h2-7H,1,8H2,(H,15,16)/b6-5+
InChIKeyWPDQTDXNUMVVFF-AATRIKPKSA-N
MW300.58 g/mol
LogP3.33
Rot. Bonds4

About (E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide

(E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide (PubChem CID 115636560) has the molecular formula C12H11BrClNO and a molecular weight of 300.58 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide
PubChem CID115636560
Molecular FormulaC12H11BrClNO
Molecular Weight300.58 g/mol
Exact Mass298.97
IUPAC Name(E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide
SMILESC=C(Cl)CNC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C12H11BrClNO/c1-9(14)8-15-12(16)6-5-10-3-2-4-11(13)7-10/h2-7H,1,8H2,(H,15,16)/b6-5+
InChIKeyWPDQTDXNUMVVFF-AATRIKPKSA-N
XLogP3.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.58
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide 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-(3-chlorophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide
CID 115636575
(E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide
CID 83058983
(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571
3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113748
(E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 2458192
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 114006206
(E)-3-(3-bromophenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 7924760
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
(E)-3-(3-bromophenyl)-N-(3,5-dichlorophenyl)prop-2-enamide
CID 6158871
5-(3-bromophenyl)-3-oxopent-4-enoic acid
CID 56997242
(E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide
CID 79039444
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid
CID 103153217

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide (CID 115636560) is (E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide is C=C(Cl)CNC(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide?
The InChIKey is WPDQTDXNUMVVFF-AATRIKPKSA-N. The full InChI is InChI=1S/C12H11BrClNO/c1-9(14)8-15-12(16)6-5-10-3-2-4-11(13)7-10/h2-7H,1,8H2,(H,15,16)/b6-5+.
What are the key properties of (E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide?
(E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide has a molecular weight of 300.58 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide is sourced from PubChem (CID 115636560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).