3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one

C17H19N3O4 — CID 159728341

IUPAC3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one
SMILESCc1noc(C)c1-c1ccc(NC2CCCC(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O4/c1-10-17(11(2)24-19-10)12-6-7-15(16(8-12)20(22)23)18-13-4-3-5-14(21)9-13/h6-8,13,18H,3-5,9H2,1-2H3
InChIKeyJTZPKLFAMVIYMO-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.79
Rot. Bonds4

About 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one

3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one (PubChem CID 159728341) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one.

Molecular Properties

Compound Name3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one
PubChem CID159728341
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one
SMILESCc1noc(C)c1-c1ccc(NC2CCCC(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O4/c1-10-17(11(2)24-19-10)12-6-7-15(16(8-12)20(22)23)18-13-4-3-5-14(21)9-13/h6-8,13,18H,3-5,9H2,1-2H3
InChIKeyJTZPKLFAMVIYMO-UHFFFAOYSA-N
XLogP3.79
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
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

N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitrophenyl]-2-oxaspiro[3.3]heptan-6-amine
CID 134457688
methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate
CID 142331175
1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
CID 122649150
tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 122642090
1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
CID 159547116
3,5-dimethyl-4-(6-nitro-3-pyridinyl)-1,2-oxazole
CID 121374373
2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-6-nitroaniline
CID 121355017
(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(1,1-dioxothian-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 134457476
4-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]cyclohexan-1-ol
CID 134457385
N-cyclohexyl-2-nitro-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline
CID 46263710
N-cyclobutyl-4-iodo-2-nitroaniline
CID 63713876
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one?
The IUPAC name of 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one (CID 159728341) is 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one.
What is the SMILES notation for 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one?
The canonical SMILES for 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one is Cc1noc(C)c1-c1ccc(NC2CCCC(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one?
The InChIKey is JTZPKLFAMVIYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-10-17(11(2)24-19-10)12-6-7-15(16(8-12)20(22)23)18-13-4-3-5-14(21)9-13/h6-8,13,18H,3-5,9H2,1-2H3.
What are the key properties of 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one?
3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one has a molecular weight of 329.36 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one is sourced from PubChem (CID 159728341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).