[(Z)-3-(2-methylphenyl)-2-nitroprop-2-enyl] acetate

C12H13NO4 — CID 6443283

IUPAC[(Z)-3-(2-methylphenyl)-2-nitroprop-2-enyl] acetate
SMILESCC(=O)OC/C(=C/c1ccccc1C)[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-9-5-3-4-6-11(9)7-12(13(15)16)8-17-10(2)14/h3-7H,8H2,1-2H3/b12-7-
InChIKeyVPJCPQLRPWUULJ-GHXNOFRVSA-N
MW235.24 g/mol
LogP2.18
Rot. Bonds4

About [(Z)-3-(2-methylphenyl)-2-nitroprop-2-enyl] acetate

[(Z)-3-(2-methylphenyl)-2-nitroprop-2-enyl] acetate (PubChem CID 6443283) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is [(Z)-3-(2-methylphenyl)-2-nitroprop-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-3-(2-methylphenyl)-2-nitroprop-2-enyl] acetate
PubChem CID6443283
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name[(Z)-3-(2-methylphenyl)-2-nitroprop-2-enyl] acetate
SMILESCC(=O)OC/C(=C/c1ccccc1C)[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-9-5-3-4-6-11(9)7-12(13(15)16)8-17-10(2)14/h3-7H,8H2,1-2H3/b12-7-
InChIKeyVPJCPQLRPWUULJ-GHXNOFRVSA-N
XLogP2.18
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(2-methylphenyl)-2-nitroprop-2-enyl] acetate?
The IUPAC name of [(Z)-3-(2-methylphenyl)-2-nitroprop-2-enyl] acetate (CID 6443283) is [(Z)-3-(2-methylphenyl)-2-nitroprop-2-enyl] acetate.
What is the SMILES notation for [(Z)-3-(2-methylphenyl)-2-nitroprop-2-enyl] acetate?
The canonical SMILES for [(Z)-3-(2-methylphenyl)-2-nitroprop-2-enyl] acetate is CC(=O)OC/C(=C/c1ccccc1C)[N+](=O)[O-].
What is the InChIKey of [(Z)-3-(2-methylphenyl)-2-nitroprop-2-enyl] acetate?
The InChIKey is VPJCPQLRPWUULJ-GHXNOFRVSA-N. The full InChI is InChI=1S/C12H13NO4/c1-9-5-3-4-6-11(9)7-12(13(15)16)8-17-10(2)14/h3-7H,8H2,1-2H3/b12-7-.
What are the key properties of [(Z)-3-(2-methylphenyl)-2-nitroprop-2-enyl] acetate?
[(Z)-3-(2-methylphenyl)-2-nitroprop-2-enyl] acetate has a molecular weight of 235.24 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(2-methylphenyl)-2-nitroprop-2-enyl] acetate is sourced from PubChem (CID 6443283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).