3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile

C17H14N2O3 — CID 4273200

IUPAC3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C17H14N2O3/c1-12-8-13(6-7-17(12)22-2)9-15(11-18)14-4-3-5-16(10-14)19(20)21/h3-10H,1-2H3
InChIKeyUKQQTDWIKCHJCQ-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.98
Rot. Bonds4

About 3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile

3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 4273200) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID4273200
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C17H14N2O3/c1-12-8-13(6-7-17(12)22-2)9-15(11-18)14-4-3-5-16(10-14)19(20)21/h3-10H,1-2H3
InChIKeyUKQQTDWIKCHJCQ-UHFFFAOYSA-N
XLogP3.98
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580
(E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 124548559
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549587
(E)-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549286
3-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3985079
(E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398221
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3589626
2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 4301261
(E)-3-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234
(E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124551575
3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3989713

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile (CID 4273200) is 3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile is COc1ccc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of 3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is UKQQTDWIKCHJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-12-8-13(6-7-17(12)22-2)9-15(11-18)14-4-3-5-16(10-14)19(20)21/h3-10H,1-2H3.
What are the key properties of 3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 294.31 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 4273200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).