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

C12H10N2O4 — CID 745885

IUPACethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O4/c1-2-18-12(15)10(8-13)6-9-4-3-5-11(7-9)14(16)17/h3-7H,2H2,1H3/b10-6+
InChIKeyBUEJQBJZGAURKT-UXBLZVDNSA-N
MW246.22 g/mol
LogP2.06
Rot. Bonds4

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

ethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 745885) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
PubChem CID745885
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Nameethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O4/c1-2-18-12(15)10(8-13)6-9-4-3-5-11(7-9)14(16)17/h3-7H,2H2,1H3/b10-6+
InChIKeyBUEJQBJZGAURKT-UXBLZVDNSA-N
XLogP2.06
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate (CID 745885) is ethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is BUEJQBJZGAURKT-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-2-18-12(15)10(8-13)6-9-4-3-5-11(7-9)14(16)17/h3-7H,2H2,1H3/b10-6+.
What are the key properties of ethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate?
ethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 246.22 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 745885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).