[(E)-3-(3-nitrophenyl)prop-2-enyl] acetate

C11H11NO4 — CID 14143435

IUPAC[(E)-3-(3-nitrophenyl)prop-2-enyl] acetate
SMILESCC(=O)OC/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO4/c1-9(13)16-7-3-5-10-4-2-6-11(8-10)12(14)15/h2-6,8H,7H2,1H3/b5-3+
InChIKeyNPKDFEUSBFLEME-HWKANZROSA-N
MW221.21 g/mol
LogP2.17
Rot. Bonds4

About [(E)-3-(3-nitrophenyl)prop-2-enyl] acetate

[(E)-3-(3-nitrophenyl)prop-2-enyl] acetate (PubChem CID 14143435) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is [(E)-3-(3-nitrophenyl)prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(3-nitrophenyl)prop-2-enyl] acetate
PubChem CID14143435
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name[(E)-3-(3-nitrophenyl)prop-2-enyl] acetate
SMILESCC(=O)OC/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO4/c1-9(13)16-7-3-5-10-4-2-6-11(8-10)12(14)15/h2-6,8H,7H2,1H3/b5-3+
InChIKeyNPKDFEUSBFLEME-HWKANZROSA-N
XLogP2.17
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.17
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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Related Compounds

3-Nitrocinnamic acid
CID 687126
Ethyl 4-nitrocinnamate
CID 1268038
Dimethyl (4-nitrobenzylidene)malonate
CID 609671
Dimethyl 2-(2-nitrobenzylidene)malonate
CID 277385
Benzenemethanol, 4-nitro-, 1-acetate
CID 12094
Ethyl 2-(3-nitrobenzylidene)acetoacetate
CID 768581
Ethyl 3-(4-nitrophenyl)prop-2-ynoate
CID 348719
2-Methoxyethyl 2-((3-nitrophenyl)methylene)acetoacetate
CID 2063485
Methyl (2E)-3-(3-nitrophenyl)-2-propenoate
CID 5354136
Methyl 3-(4-nitrophenyl)-2-propenoate
CID 5354137
Ethyl 3-nitrocinnamate
CID 5354248
Butanoic acid, 2-[(3-nitrophenyl)methylene]-, (E)-
CID 6059692

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(3-nitrophenyl)prop-2-enyl] acetate?
The IUPAC name of [(E)-3-(3-nitrophenyl)prop-2-enyl] acetate (CID 14143435) is [(E)-3-(3-nitrophenyl)prop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-(3-nitrophenyl)prop-2-enyl] acetate?
The canonical SMILES for [(E)-3-(3-nitrophenyl)prop-2-enyl] acetate is CC(=O)OC/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(E)-3-(3-nitrophenyl)prop-2-enyl] acetate?
The InChIKey is NPKDFEUSBFLEME-HWKANZROSA-N. The full InChI is InChI=1S/C11H11NO4/c1-9(13)16-7-3-5-10-4-2-6-11(8-10)12(14)15/h2-6,8H,7H2,1H3/b5-3+.
What are the key properties of [(E)-3-(3-nitrophenyl)prop-2-enyl] acetate?
[(E)-3-(3-nitrophenyl)prop-2-enyl] acetate has a molecular weight of 221.21 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(3-nitrophenyl)prop-2-enyl] acetate is sourced from PubChem (CID 14143435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).