3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile

C17H12N2O4 — CID 3902239

IUPAC3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H12N2O4/c1-23-16-7-5-12(6-8-16)9-14(11-18)17(20)13-3-2-4-15(10-13)19(21)22/h2-10H,1H3
InChIKeyTVJVCSINXAYZAO-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.39
Rot. Bonds5

About 3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile

3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile (PubChem CID 3902239) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
PubChem CID3902239
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H12N2O4/c1-23-16-7-5-12(6-8-16)9-14(11-18)17(20)13-3-2-4-15(10-13)19(21)22/h2-10H,1H3
InChIKeyTVJVCSINXAYZAO-UHFFFAOYSA-N
XLogP3.39
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4011796
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381653
(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 21381687
(E)-3-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381743
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381612
3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 21381668
(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381583
(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6088097
(E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 8828860
(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381778
3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3961593

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The IUPAC name of 3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile (CID 3902239) is 3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile is COc1ccc(C=C(C#N)C(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The InChIKey is TVJVCSINXAYZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c1-23-16-7-5-12(6-8-16)9-14(11-18)17(20)13-3-2-4-15(10-13)19(21)22/h2-10H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile has a molecular weight of 308.29 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 3902239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).