(E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide

C18H13ClN2O3 — CID 6031391

IUPAC(E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cc2c(cc1Cl)OCO2)C(=O)NCc1ccccc1
InChIInChI=1S/C18H13ClN2O3/c19-15-8-17-16(23-11-24-17)7-13(15)6-14(9-20)18(22)21-10-12-4-2-1-3-5-12/h1-8H,10-11H2,(H,21,22)/b14-6+
InChIKeyGKVAUABHKOJYBT-MKMNVTDBSA-N
MW340.77 g/mol
LogP3.29
Rot. Bonds4

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

(E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide (PubChem CID 6031391) has the molecular formula C18H13ClN2O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is (E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide
PubChem CID6031391
Molecular FormulaC18H13ClN2O3
Molecular Weight340.77 g/mol
Exact Mass340.06
IUPAC Name(E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cc2c(cc1Cl)OCO2)C(=O)NCc1ccccc1
InChIInChI=1S/C18H13ClN2O3/c19-15-8-17-16(23-11-24-17)7-13(15)6-14(9-20)18(22)21-10-12-4-2-1-3-5-12/h1-8H,10-11H2,(H,21,22)/b14-6+
InChIKeyGKVAUABHKOJYBT-MKMNVTDBSA-N
XLogP3.29
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.29
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'}

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Related Compounds

(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 25252439
(E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide
CID 7459698
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide
CID 124646319
(E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 6004554
3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 4634545
3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 3650917
(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 21207038
(Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide
CID 126245570
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide
CID 17371842
(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371304
(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6128855
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 17280259

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide (CID 6031391) is (E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide is N#C/C(=C\c1cc2c(cc1Cl)OCO2)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide?
The InChIKey is GKVAUABHKOJYBT-MKMNVTDBSA-N. The full InChI is InChI=1S/C18H13ClN2O3/c19-15-8-17-16(23-11-24-17)7-13(15)6-14(9-20)18(22)21-10-12-4-2-1-3-5-12/h1-8H,10-11H2,(H,21,22)/b14-6+.
What are the key properties of (E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide?
(E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide has a molecular weight of 340.77 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 6031391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).