prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate

C13H10N2O4 — CID 7605290

IUPACprop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
SMILESC=CCOC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O4/c1-2-6-19-13(16)11(9-14)7-10-4-3-5-12(8-10)15(17)18/h2-5,7-8H,1,6H2/b11-7+
InChIKeyMYTCYMKBXFATOY-YRNVUSSQSA-N
MW258.23 g/mol
LogP2.23
Rot. Bonds5

About prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate

prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 7605290) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
PubChem CID7605290
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Nameprop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
SMILESC=CCOC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O4/c1-2-6-19-13(16)11(9-14)7-10-4-3-5-12(8-10)15(17)18/h2-5,7-8H,1,6H2/b11-7+
InChIKeyMYTCYMKBXFATOY-YRNVUSSQSA-N
XLogP2.23
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

ethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 102248073
2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 6211746
prop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate
CID 7972771
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
prop-2-enyl (Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyanoprop-2-enoate
CID 47448676
(E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 9336234
ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 50871791
prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 7972729
[2-(4-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537443
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 98535628
methyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate
CID 19203835

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate (CID 7605290) is prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate is C=CCOC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is MYTCYMKBXFATOY-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H10N2O4/c1-2-6-19-13(16)11(9-14)7-10-4-3-5-12(8-10)15(17)18/h2-5,7-8H,1,6H2/b11-7+.
What are the key properties of prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate?
prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 258.23 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7605290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).