(E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile

C16H10N2O4 — CID 126366430

IUPAC(E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10N2O4/c17-9-13(6-11-2-1-3-14(7-11)18(19)20)12-4-5-15-16(8-12)22-10-21-15/h1-8H,10H2/b13-6-
InChIKeyHLHHPNKNZOLMCK-MLPAPPSSSA-N
MW294.27 g/mol
LogP3.39
Rot. Bonds3

About (E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile

(E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 126366430) has the molecular formula C16H10N2O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is (E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile
PubChem CID126366430
Molecular FormulaC16H10N2O4
Molecular Weight294.27 g/mol
Exact Mass294.06
IUPAC Name(E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10N2O4/c17-9-13(6-11-2-1-3-14(7-11)18(19)20)12-4-5-15-16(8-12)22-10-21-15/h1-8H,10H2/b13-6-
InChIKeyHLHHPNKNZOLMCK-MLPAPPSSSA-N
XLogP3.39
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile
CID 126367090
(E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile
CID 126370869
3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964031
2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 2973439
3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4223577
(E)-2-(1,3-benzodioxol-5-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366105
(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 2247731
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile
CID 127029468
(E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126349888
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 39115018
3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile
CID 2959134
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile (CID 126366430) is (E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile is N#C/C(=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is HLHHPNKNZOLMCK-MLPAPPSSSA-N. The full InChI is InChI=1S/C16H10N2O4/c17-9-13(6-11-2-1-3-14(7-11)18(19)20)12-4-5-15-16(8-12)22-10-21-15/h1-8H,10H2/b13-6-.
What are the key properties of (E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile?
(E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 294.27 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126366430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).