3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one

C15H17N3O4 — CID 101457334

IUPAC3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one
SMILESCOc1ccc(C(CC(=O)c2nccn2C)C[N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O4/c1-17-8-7-16-15(17)14(19)9-12(10-18(20)21)11-3-5-13(22-2)6-4-11/h3-8,12H,9-10H2,1-2H3
InChIKeyOPIXDRKGGAFUPL-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.06
Rot. Bonds7

About 3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one

3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one (PubChem CID 101457334) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one
PubChem CID101457334
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one
SMILESCOc1ccc(C(CC(=O)c2nccn2C)C[N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O4/c1-17-8-7-16-15(17)14(19)9-12(10-18(20)21)11-3-5-13(22-2)6-4-11/h3-8,12H,9-10H2,1-2H3
InChIKeyOPIXDRKGGAFUPL-UHFFFAOYSA-N
XLogP2.06
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one
CID 122382823
(3R)-3-(4-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide
CID 135070692
(3R)-3-cyclohexyl-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one
CID 134960483
S-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate
CID 101436510
1-(1-methylimidazol-2-yl)-3-(4-methylphenyl)pentane-1,4-dione
CID 86081819
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 118550934
1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide
CID 17386104
2-(4-methoxyphenyl)-3-nitropropanenitrile
CID 102279648
methyl 3-(4-bromophenyl)-4-nitrobutanoate
CID 10891977
(2E)-2-hydroxyimino-1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 171986145
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 46528475

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one (CID 101457334) is 3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one is COc1ccc(C(CC(=O)c2nccn2C)C[N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one?
The InChIKey is OPIXDRKGGAFUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-17-8-7-16-15(17)14(19)9-12(10-18(20)21)11-3-5-13(22-2)6-4-11/h3-8,12H,9-10H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one?
3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one has a molecular weight of 303.32 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one is sourced from PubChem (CID 101457334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).