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

C12H8N2O4 — CID 102248073

IUPACethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
SMILESC=COC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O4/c1-2-18-12(15)10(8-13)6-9-4-3-5-11(7-9)14(16)17/h2-7H,1H2/b10-6+
InChIKeyVXQCVPCXFWUDRV-UXBLZVDNSA-N
MW244.21 g/mol
LogP2.19
Rot. Bonds4

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

ethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 102248073) has the molecular formula C12H8N2O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is ethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
PubChem CID102248073
Molecular FormulaC12H8N2O4
Molecular Weight244.21 g/mol
Exact Mass244.05
IUPAC Nameethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
SMILESC=COC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O4/c1-2-18-12(15)10(8-13)6-9-4-3-5-11(7-9)14(16)17/h2-7H,1H2/b10-6+
InChIKeyVXQCVPCXFWUDRV-UXBLZVDNSA-N
XLogP2.19
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 7605290
2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 6211746
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
(E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 9336234
methyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate
CID 19203835
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 7790515
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 98535628
2-cyano-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide
CID 135821742
(Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005741
2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 2973439
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4011796

Frequently Asked Questions

What is the IUPAC name of ethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of ethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate (CID 102248073) is ethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate is C=COC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is VXQCVPCXFWUDRV-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H8N2O4/c1-2-18-12(15)10(8-13)6-9-4-3-5-11(7-9)14(16)17/h2-7H,1H2/b10-6+.
What are the key properties of ethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate?
ethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 244.21 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 102248073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).