4-(N-methyl-4-nitroanilino)cyclohexan-1-one

C13H16N2O3 — CID 79120446

IUPAC4-(N-methyl-4-nitroanilino)cyclohexan-1-one
SMILESCN(c1ccc([N+](=O)[O-])cc1)C1CCC(=O)CC1
InChIInChI=1S/C13H16N2O3/c1-14(11-6-8-13(16)9-7-11)10-2-4-12(5-3-10)15(17)18/h2-5,11H,6-9H2,1H3
InChIKeyHQEHMHODUNDGJP-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.54
Rot. Bonds3

About 4-(N-methyl-4-nitroanilino)cyclohexan-1-one

4-(N-methyl-4-nitroanilino)cyclohexan-1-one (PubChem CID 79120446) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-(N-methyl-4-nitroanilino)cyclohexan-1-one.

Molecular Properties

Compound Name4-(N-methyl-4-nitroanilino)cyclohexan-1-one
PubChem CID79120446
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-(N-methyl-4-nitroanilino)cyclohexan-1-one
SMILESCN(c1ccc([N+](=O)[O-])cc1)C1CCC(=O)CC1
InChIInChI=1S/C13H16N2O3/c1-14(11-6-8-13(16)9-7-11)10-2-4-12(5-3-10)15(17)18/h2-5,11H,6-9H2,1H3
InChIKeyHQEHMHODUNDGJP-UHFFFAOYSA-N
XLogP2.54
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.54
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

N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 63301700
N-methyl-N-(4-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 79119011
1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone
CID 118060734
4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile
CID 79119878
N-methyl-3-nitro-N-(4-oxocyclohexyl)benzenesulfonamide
CID 79118614
N-methyl-N-(4-nitrophenyl)-1-(2-pyrazol-1-ylethyl)piperidin-4-amine
CID 133454251
4-[(3-methoxy-5-nitrophenyl)methyl-methylamino]cyclohexan-1-one
CID 81144978
4-(N,3,5-trimethylanilino)cyclohexan-1-one
CID 114762165
N,N-dimethyl-4-(4-nitrophenoxy)cyclohexan-1-amine
CID 176696770
N-methyl-4-nitro-N-phenylaniline
CID 11287619
2-[cyclopropyl(2-hydroxyethyl)amino]-N-methyl-N-(4-nitrophenyl)acetamide
CID 110899426
2-cyclopentyloxy-N-methyl-N-(4-nitrophenyl)acetamide
CID 75415358

Frequently Asked Questions

What is the IUPAC name of 4-(N-methyl-4-nitroanilino)cyclohexan-1-one?
The IUPAC name of 4-(N-methyl-4-nitroanilino)cyclohexan-1-one (CID 79120446) is 4-(N-methyl-4-nitroanilino)cyclohexan-1-one.
What is the SMILES notation for 4-(N-methyl-4-nitroanilino)cyclohexan-1-one?
The canonical SMILES for 4-(N-methyl-4-nitroanilino)cyclohexan-1-one is CN(c1ccc([N+](=O)[O-])cc1)C1CCC(=O)CC1.
What is the InChIKey of 4-(N-methyl-4-nitroanilino)cyclohexan-1-one?
The InChIKey is HQEHMHODUNDGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-14(11-6-8-13(16)9-7-11)10-2-4-12(5-3-10)15(17)18/h2-5,11H,6-9H2,1H3.
What are the key properties of 4-(N-methyl-4-nitroanilino)cyclohexan-1-one?
4-(N-methyl-4-nitroanilino)cyclohexan-1-one has a molecular weight of 248.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-methyl-4-nitroanilino)cyclohexan-1-one is sourced from PubChem (CID 79120446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).