cis-(2R,6S)-2-methoxy-6-(4-nitroanilino)cyclohexan-1-one

C13H16N2O4 — CID 9437050

IUPACcis-(2R,6S)-2-methoxy-6-(4-nitroanilino)cyclohexan-1-one
SMILESCO[C@@H]1CCC[C@H](Nc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C13H16N2O4/c1-19-12-4-2-3-11(13(12)16)14-9-5-7-10(8-6-9)15(17)18/h5-8,11-12,14H,2-4H2,1H3/t11-,12+/m0/s1
InChIKeyILGKKLFNIQTFOO-NWDGAFQWSA-N
MW264.28 g/mol
LogP2.14
Rot. Bonds4

About cis-(2R,6S)-2-methoxy-6-(4-nitroanilino)cyclohexan-1-one

cis-(2R,6S)-2-methoxy-6-(4-nitroanilino)cyclohexan-1-one (PubChem CID 9437050) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is cis-(2R,6S)-2-methoxy-6-(4-nitroanilino)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,6S)-2-methoxy-6-(4-nitroanilino)cyclohexan-1-one
PubChem CID9437050
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namecis-(2R,6S)-2-methoxy-6-(4-nitroanilino)cyclohexan-1-one
SMILESCO[C@@H]1CCC[C@H](Nc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C13H16N2O4/c1-19-12-4-2-3-11(13(12)16)14-9-5-7-10(8-6-9)15(17)18/h5-8,11-12,14H,2-4H2,1H3/t11-,12+/m0/s1
InChIKeyILGKKLFNIQTFOO-NWDGAFQWSA-N
XLogP2.14
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxycyclopentyl)-4-nitroaniline
CID 62086642
1-N-(4-nitrophenyl)cyclohexane-1,3-diamine
CID 79459238
N-[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-4-nitroaniline
CID 53495601
N-(2-methylcyclohexyl)-4-nitroaniline
CID 43079076
N-(4-nitrophenyl)oxan-4-amine
CID 43610359
6-methoxy-N-(4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 79369623
1-(2-hydroxyethyl)-3-(4-nitroanilino)piperidin-2-one
CID 86816021
4-methoxy-N-(4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 133361598
N-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79859591
N-[2-(4-bromophenyl)cyclohex-2-en-1-yl]-4-nitroaniline
CID 53495828
(1S,5S)-N-(4-nitrophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 50938320
(2-methoxycyclopentyl) 4-nitrobenzenesulfonate
CID 175123740

Frequently Asked Questions

What is the IUPAC name of cis-(2R,6S)-2-methoxy-6-(4-nitroanilino)cyclohexan-1-one?
The IUPAC name of cis-(2R,6S)-2-methoxy-6-(4-nitroanilino)cyclohexan-1-one (CID 9437050) is cis-(2R,6S)-2-methoxy-6-(4-nitroanilino)cyclohexan-1-one.
What is the SMILES notation for cis-(2R,6S)-2-methoxy-6-(4-nitroanilino)cyclohexan-1-one?
The canonical SMILES for cis-(2R,6S)-2-methoxy-6-(4-nitroanilino)cyclohexan-1-one is CO[C@@H]1CCC[C@H](Nc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of cis-(2R,6S)-2-methoxy-6-(4-nitroanilino)cyclohexan-1-one?
The InChIKey is ILGKKLFNIQTFOO-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-19-12-4-2-3-11(13(12)16)14-9-5-7-10(8-6-9)15(17)18/h5-8,11-12,14H,2-4H2,1H3/t11-,12+/m0/s1.
What are the key properties of cis-(2R,6S)-2-methoxy-6-(4-nitroanilino)cyclohexan-1-one?
cis-(2R,6S)-2-methoxy-6-(4-nitroanilino)cyclohexan-1-one has a molecular weight of 264.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,6S)-2-methoxy-6-(4-nitroanilino)cyclohexan-1-one is sourced from PubChem (CID 9437050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).