(E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile

C17H12N2O4 — CID 9336234

IUPAC(E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccccc1C(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O4/c1-23-16-8-3-2-7-15(16)17(20)13(11-18)9-12-5-4-6-14(10-12)19(21)22/h2-10H,1H3/b13-9+
InChIKeySZHGLDRPJJDOSQ-UKTHLTGXSA-N
MW308.29 g/mol
LogP3.39
Rot. Bonds5

About (E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile

(E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 9336234) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is (E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile
PubChem CID9336234
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name(E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccccc1C(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O4/c1-23-16-8-3-2-7-15(16)17(20)13(11-18)9-12-5-4-6-14(10-12)19(21)22/h2-10H,1H3/b13-9+
InChIKeySZHGLDRPJJDOSQ-UKTHLTGXSA-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

(E)-2-(2-methoxybenzoyl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 9336518
(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336292
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381653
2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 6211746
(E)-3-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381743
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381612
ethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 102248073
(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6088097
(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 21381687
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
2-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
CID 6861689

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile (CID 9336234) is (E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile is COc1ccccc1C(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is SZHGLDRPJJDOSQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H12N2O4/c1-23-16-8-3-2-7-15(16)17(20)13(11-18)9-12-5-4-6-14(10-12)19(21)22/h2-10H,1H3/b13-9+.
What are the key properties of (E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile?
(E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)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 (E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 9336234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).