(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-methylphenyl)prop-2-enenitrile

C18H16N2O4 — CID 6240715

IUPAC(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-methylphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2cccc(C)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H16N2O4/c1-12-5-4-6-13(7-12)15(11-19)8-14-9-17(23-2)18(24-3)10-16(14)20(21)22/h4-10H,1-3H3/b15-8+
InChIKeyHXLNYCZMGLSBJZ-OVCLIPMQSA-N
MW324.34 g/mol
LogP3.98
Rot. Bonds5

About (Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-methylphenyl)prop-2-enenitrile

(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-methylphenyl)prop-2-enenitrile (PubChem CID 6240715) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-methylphenyl)prop-2-enenitrile
PubChem CID6240715
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-methylphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2cccc(C)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H16N2O4/c1-12-5-4-6-13(7-12)15(11-19)8-14-9-17(23-2)18(24-3)10-16(14)20(21)22/h4-10H,1-3H3/b15-8+
InChIKeyHXLNYCZMGLSBJZ-OVCLIPMQSA-N
XLogP3.98
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.98
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

(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 2226559
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 2226560
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549587
(Z)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 1252441
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3589626
3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580
(E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126216435
(E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 124548559
3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3910692
3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4273200
3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 5036240
(Z)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 99910383

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-methylphenyl)prop-2-enenitrile (CID 6240715) is (Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-methylphenyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)c2cccc(C)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-methylphenyl)prop-2-enenitrile?
The InChIKey is HXLNYCZMGLSBJZ-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-12-5-4-6-13(7-12)15(11-19)8-14-9-17(23-2)18(24-3)10-16(14)20(21)22/h4-10H,1-3H3/b15-8+.
What are the key properties of (Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-methylphenyl)prop-2-enenitrile?
(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-methylphenyl)prop-2-enenitrile has a molecular weight of 324.34 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 6240715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).