(E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide

C14H11ClN2O3 — CID 6004554

IUPAC(E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide
SMILESN#C/C(=C\c1cc2c(cc1Cl)OCO2)C(=O)NC1CC1
InChIInChI=1S/C14H11ClN2O3/c15-11-5-13-12(19-7-20-13)4-8(11)3-9(6-16)14(18)17-10-1-2-10/h3-5,10H,1-2,7H2,(H,17,18)/b9-3+
InChIKeyKYYGVUKHTSQAFK-YCRREMRBSA-N
MW290.71 g/mol
LogP2.25
Rot. Bonds3

About (E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide

(E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide (PubChem CID 6004554) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is (E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide
PubChem CID6004554
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC Name(E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide
SMILESN#C/C(=C\c1cc2c(cc1Cl)OCO2)C(=O)NC1CC1
InChIInChI=1S/C14H11ClN2O3/c15-11-5-13-12(19-7-20-13)4-8(11)3-9(6-16)14(18)17-10-1-2-10/h3-5,10H,1-2,7H2,(H,17,18)/b9-3+
InChIKeyKYYGVUKHTSQAFK-YCRREMRBSA-N
XLogP2.25
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-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

(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 21207038
(E)-2-cyano-N-cyclopropyl-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126209937
3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 4634545
(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6128855
(E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide
CID 6031391
(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 25252439
3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 5105175
3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 3650917
3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide
CID 84948505
3-(3-chloro-2,4,5-trifluorophenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 171316212
4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid
CID 2979575
4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate
CID 7030088

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide?
The IUPAC name of (E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide (CID 6004554) is (E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide?
The canonical SMILES for (E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide is N#C/C(=C\c1cc2c(cc1Cl)OCO2)C(=O)NC1CC1.
What is the InChIKey of (E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide?
The InChIKey is KYYGVUKHTSQAFK-YCRREMRBSA-N. The full InChI is InChI=1S/C14H11ClN2O3/c15-11-5-13-12(19-7-20-13)4-8(11)3-9(6-16)14(18)17-10-1-2-10/h3-5,10H,1-2,7H2,(H,17,18)/b9-3+.
What are the key properties of (E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide?
(E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide has a molecular weight of 290.71 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide is sourced from PubChem (CID 6004554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).