(Z)-3-ethoxy-2-nitro-1-phenylprop-2-en-1-one

C11H11NO4 — CID 121219347

IUPAC(Z)-3-ethoxy-2-nitro-1-phenylprop-2-en-1-one
SMILESCCO/C=C(/C(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c1-2-16-8-10(12(14)15)11(13)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-
InChIKeyCGMJUMHDARSICM-NTMALXAHSA-N
MW221.21 g/mol
LogP2.02
Rot. Bonds5

About (Z)-3-ethoxy-2-nitro-1-phenylprop-2-en-1-one

(Z)-3-ethoxy-2-nitro-1-phenylprop-2-en-1-one (PubChem CID 121219347) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (Z)-3-ethoxy-2-nitro-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-ethoxy-2-nitro-1-phenylprop-2-en-1-one
PubChem CID121219347
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(Z)-3-ethoxy-2-nitro-1-phenylprop-2-en-1-one
SMILESCCO/C=C(/C(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c1-2-16-8-10(12(14)15)11(13)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-
InChIKeyCGMJUMHDARSICM-NTMALXAHSA-N
XLogP2.02
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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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Related Compounds

2-Nitro-1-phenylethanone
CID 94833
Butyrophenone, 4,4,4-trinitro-
CID 27312
3-Nitro-1,2-naphthoquinone
CID 344277
1-(4-Fluorophenyl)-2-nitropropan-1-one
CID 134985017
1-(2-Methylphenyl)-2-nitroethanone
CID 2752939
3-Nitro-1-phenylbutan-1-one
CID 345483
1-(4-Fluorophenyl)-2-nitrobutan-1-one
CID 11665643
1-Butanone, 3-methyl-2-nitro-1-phenyl-
CID 569800
1-(4-Methylphenyl)-2-nitroethanone
CID 229744
2-Nitro-1-phenylbutan-1-one
CID 3441015
1-Propanone, 2-nitro-1-phenyl-
CID 4563568
beta-Benzoyl-beta-nitrostyrene
CID 4683026

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethoxy-2-nitro-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-ethoxy-2-nitro-1-phenylprop-2-en-1-one (CID 121219347) is (Z)-3-ethoxy-2-nitro-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-ethoxy-2-nitro-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-ethoxy-2-nitro-1-phenylprop-2-en-1-one is CCO/C=C(/C(=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (Z)-3-ethoxy-2-nitro-1-phenylprop-2-en-1-one?
The InChIKey is CGMJUMHDARSICM-NTMALXAHSA-N. The full InChI is InChI=1S/C11H11NO4/c1-2-16-8-10(12(14)15)11(13)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-.
What are the key properties of (Z)-3-ethoxy-2-nitro-1-phenylprop-2-en-1-one?
(Z)-3-ethoxy-2-nitro-1-phenylprop-2-en-1-one has a molecular weight of 221.21 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethoxy-2-nitro-1-phenylprop-2-en-1-one is sourced from PubChem (CID 121219347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).