methyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate

C13H12N2O4 — CID 142430862

IUPACmethyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(/C=C(/C)CC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O4/c1-9(5-6-14)7-10-3-4-11(13(16)19-2)8-12(10)15(17)18/h3-4,7-8H,5H2,1-2H3/b9-7-
InChIKeyFZTBYNKZCUPRBP-CLFYSBASSA-N
MW260.25 g/mol
LogP2.70
Rot. Bonds4

About methyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate

methyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate (PubChem CID 142430862) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate
PubChem CID142430862
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Namemethyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(/C=C(/C)CC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O4/c1-9(5-6-14)7-10-3-4-11(13(16)19-2)8-12(10)15(17)18/h3-4,7-8H,5H2,1-2H3/b9-7-
InChIKeyFZTBYNKZCUPRBP-CLFYSBASSA-N
XLogP2.70
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 75108335
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582
methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate
CID 169456086
methyl 4-(2-cyanoethylamino)-3-nitrobenzoate
CID 66987661
methyl 3-(2-cyanoethenyl)-4-nitrobenzoate
CID 75108336
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 169484305
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate
CID 143223645
3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile
CID 169484244
methyl 3-nitro-4-prop-2-ynoxybenzoate
CID 121222954

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate (CID 142430862) is methyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate is COC(=O)c1ccc(/C=C(/C)CC#N)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate?
The InChIKey is FZTBYNKZCUPRBP-CLFYSBASSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-9(5-6-14)7-10-3-4-11(13(16)19-2)8-12(10)15(17)18/h3-4,7-8H,5H2,1-2H3/b9-7-.
What are the key properties of methyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate?
methyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate has a molecular weight of 260.25 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate is sourced from PubChem (CID 142430862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).