[(E)-4-(4-chlorophenyl)-2-methyl-2-nitrobut-3-enyl] acetate

C13H14ClNO4 — CID 57408001

IUPAC[(E)-4-(4-chlorophenyl)-2-methyl-2-nitrobut-3-enyl] acetate
SMILESCC(=O)OCC(C)(/C=C/c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C13H14ClNO4/c1-10(16)19-9-13(2,15(17)18)8-7-11-3-5-12(14)6-4-11/h3-8H,9H2,1-2H3/b8-7+
InChIKeyYRADOMFWQHFCTL-BQYQJAHWSA-N
MW283.71 g/mol
LogP2.95
Rot. Bonds5

About [(E)-4-(4-chlorophenyl)-2-methyl-2-nitrobut-3-enyl] acetate

[(E)-4-(4-chlorophenyl)-2-methyl-2-nitrobut-3-enyl] acetate (PubChem CID 57408001) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is [(E)-4-(4-chlorophenyl)-2-methyl-2-nitrobut-3-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-(4-chlorophenyl)-2-methyl-2-nitrobut-3-enyl] acetate
PubChem CID57408001
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name[(E)-4-(4-chlorophenyl)-2-methyl-2-nitrobut-3-enyl] acetate
SMILESCC(=O)OCC(C)(/C=C/c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C13H14ClNO4/c1-10(16)19-9-13(2,15(17)18)8-7-11-3-5-12(14)6-4-11/h3-8H,9H2,1-2H3/b8-7+
InChIKeyYRADOMFWQHFCTL-BQYQJAHWSA-N
XLogP2.95
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.95
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 [(E)-4-(4-chlorophenyl)-2-methyl-2-nitrobut-3-enyl] acetate?
The IUPAC name of [(E)-4-(4-chlorophenyl)-2-methyl-2-nitrobut-3-enyl] acetate (CID 57408001) is [(E)-4-(4-chlorophenyl)-2-methyl-2-nitrobut-3-enyl] acetate.
What is the SMILES notation for [(E)-4-(4-chlorophenyl)-2-methyl-2-nitrobut-3-enyl] acetate?
The canonical SMILES for [(E)-4-(4-chlorophenyl)-2-methyl-2-nitrobut-3-enyl] acetate is CC(=O)OCC(C)(/C=C/c1ccc(Cl)cc1)[N+](=O)[O-].
What is the InChIKey of [(E)-4-(4-chlorophenyl)-2-methyl-2-nitrobut-3-enyl] acetate?
The InChIKey is YRADOMFWQHFCTL-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-10(16)19-9-13(2,15(17)18)8-7-11-3-5-12(14)6-4-11/h3-8H,9H2,1-2H3/b8-7+.
What are the key properties of [(E)-4-(4-chlorophenyl)-2-methyl-2-nitrobut-3-enyl] acetate?
[(E)-4-(4-chlorophenyl)-2-methyl-2-nitrobut-3-enyl] acetate has a molecular weight of 283.71 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(4-chlorophenyl)-2-methyl-2-nitrobut-3-enyl] acetate is sourced from PubChem (CID 57408001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).