methyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate

C11H8N2O4 — CID 2171852

IUPACmethyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H8N2O4/c1-17-11(14)9(7-12)6-8-2-4-10(5-3-8)13(15)16/h2-6H,1H3/b9-6-
InChIKeyASMATNCOGPXLKV-TWGQIWQCSA-N
MW232.19 g/mol
LogP1.67
Rot. Bonds3

About methyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate

methyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 2171852) has the molecular formula C11H8N2O4 and a molecular weight of 232.19 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate
PubChem CID2171852
Molecular FormulaC11H8N2O4
Molecular Weight232.19 g/mol
Exact Mass232.05
IUPAC Namemethyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H8N2O4/c1-17-11(14)9(7-12)6-8-2-4-10(5-3-8)13(15)16/h2-6H,1H3/b9-6-
InChIKeyASMATNCOGPXLKV-TWGQIWQCSA-N
XLogP1.67
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 51.67
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 methyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate (CID 2171852) is methyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate is COC(=O)/C(C#N)=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is ASMATNCOGPXLKV-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H8N2O4/c1-17-11(14)9(7-12)6-8-2-4-10(5-3-8)13(15)16/h2-6H,1H3/b9-6-.
What are the key properties of methyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate?
methyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 232.19 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2171852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).