3-methyl-2-nitro-1-phenylbut-2-en-1-one

C11H11NO3 — CID 132518537

IUPAC3-methyl-2-nitro-1-phenylbut-2-en-1-one
SMILESCC(C)=C(C(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H11NO3/c1-8(2)10(12(14)15)11(13)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyZEQFBZVSZBVGKX-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.44
Rot. Bonds3

About 3-methyl-2-nitro-1-phenylbut-2-en-1-one

3-methyl-2-nitro-1-phenylbut-2-en-1-one (PubChem CID 132518537) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-methyl-2-nitro-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name3-methyl-2-nitro-1-phenylbut-2-en-1-one
PubChem CID132518537
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-methyl-2-nitro-1-phenylbut-2-en-1-one
SMILESCC(C)=C(C(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H11NO3/c1-8(2)10(12(14)15)11(13)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyZEQFBZVSZBVGKX-UHFFFAOYSA-N
XLogP2.44
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

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CID 87096
2-Nitro-1-phenylethanone
CID 94833
Butyrophenone, 4,4,4-trinitro-
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3'-Nitrobutyrophenone
CID 142747
3-Nitro-1-phenylpropan-1-one
CID 569491
4-(1-Methyl-1-nitroethyl)benzophenone
CID 3625573
(E)-2-(nitromethyl)-1,3-diphenylprop-2-en-1-one
CID 15936416
1-(4-Methylphenyl)-3-nitropropan-1-one
CID 12371346
3-Nitrovalerophenone
CID 569965
2-Bromo-2-nitroacetophenone
CID 351333
4-Nitro-1,3-diphenylbutan-1-one
CID 234644
4-Nitro-1-phenylbutan-1-one
CID 333857

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitro-1-phenylbut-2-en-1-one?
The IUPAC name of 3-methyl-2-nitro-1-phenylbut-2-en-1-one (CID 132518537) is 3-methyl-2-nitro-1-phenylbut-2-en-1-one.
What is the SMILES notation for 3-methyl-2-nitro-1-phenylbut-2-en-1-one?
The canonical SMILES for 3-methyl-2-nitro-1-phenylbut-2-en-1-one is CC(C)=C(C(=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-1-phenylbut-2-en-1-one?
The InChIKey is ZEQFBZVSZBVGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-8(2)10(12(14)15)11(13)9-6-4-3-5-7-9/h3-7H,1-2H3.
What are the key properties of 3-methyl-2-nitro-1-phenylbut-2-en-1-one?
3-methyl-2-nitro-1-phenylbut-2-en-1-one has a molecular weight of 205.21 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-1-phenylbut-2-en-1-one is sourced from PubChem (CID 132518537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).