3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile

C17H12N2O5 — CID 4223577

IUPAC3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc2c(cc1C=C(C#N)c1cccc([N+](=O)[O-])c1)OCO2
InChIInChI=1S/C17H12N2O5/c1-22-15-8-17-16(23-10-24-17)7-12(15)5-13(9-18)11-3-2-4-14(6-11)19(20)21/h2-8H,10H2,1H3
InChIKeyAPAFSKOVVIBOKH-UHFFFAOYSA-N
MW324.29 g/mol
LogP3.40
Rot. Bonds4

About 3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile

3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 4223577) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID4223577
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc2c(cc1C=C(C#N)c1cccc([N+](=O)[O-])c1)OCO2
InChIInChI=1S/C17H12N2O5/c1-22-15-8-17-16(23-10-24-17)7-12(15)5-13(9-18)11-3-2-4-14(6-11)19(20)21/h2-8H,10H2,1H3
InChIKeyAPAFSKOVVIBOKH-UHFFFAOYSA-N
XLogP3.40
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977708
3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964031
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 1082604
2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3575268
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549587
(E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 124548559
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4281610
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3589626
(E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 126366430
3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580
3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4273200
(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 2247731

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile (CID 4223577) is 3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile is COc1cc2c(cc1C=C(C#N)c1cccc([N+](=O)[O-])c1)OCO2.
What is the InChIKey of 3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is APAFSKOVVIBOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-22-15-8-17-16(23-10-24-17)7-12(15)5-13(9-18)11-3-2-4-14(6-11)19(20)21/h2-8H,10H2,1H3.
What are the key properties of 3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile?
3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 324.29 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 4223577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).