(3R)-3-methyl-3-(1-nitroethyl)cyclohexan-1-one

C9H15NO3 — CID 102473677

IUPAC(3R)-3-methyl-3-(1-nitroethyl)cyclohexan-1-one
SMILESCC([N+](=O)[O-])[C@]1(C)CCCC(=O)C1
InChIInChI=1S/C9H15NO3/c1-7(10(12)13)9(2)5-3-4-8(11)6-9/h7H,3-6H2,1-2H3/t7?,9-/m1/s1
InChIKeyIOYMOEYVAPADGJ-NHSZFOGYSA-N
MW185.22 g/mol
LogP1.80
Rot. Bonds2

About (3R)-3-methyl-3-(1-nitroethyl)cyclohexan-1-one

(3R)-3-methyl-3-(1-nitroethyl)cyclohexan-1-one (PubChem CID 102473677) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (3R)-3-methyl-3-(1-nitroethyl)cyclohexan-1-one.

Molecular Properties

Compound Name(3R)-3-methyl-3-(1-nitroethyl)cyclohexan-1-one
PubChem CID102473677
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(3R)-3-methyl-3-(1-nitroethyl)cyclohexan-1-one
SMILESCC([N+](=O)[O-])[C@]1(C)CCCC(=O)C1
InChIInChI=1S/C9H15NO3/c1-7(10(12)13)9(2)5-3-4-8(11)6-9/h7H,3-6H2,1-2H3/t7?,9-/m1/s1
InChIKeyIOYMOEYVAPADGJ-NHSZFOGYSA-N
XLogP1.80
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Cyclohexanone, 3-(1-nitroethyl)-
CID 10631007
3-Methyl-3-(nitromethyl)cyclohexan-1-one
CID 283051
4-Tert-butyl-2-nitrocyclohexan-1-one
CID 545769
3-(1-Methyl-1-nitroethyl)cyclohexanone
CID 10997733
(r)-3-(2-Nitropropan-2-yl)cyclohexanone
CID 11788685
2-(2-Nitroethyl)cyclohexanone
CID 15647727
(2S)-2-[(2S)-1-nitropropan-2-yl]cyclohexan-1-one
CID 134832318
1-(4-Fluoro-3-nitrocyclohexyl)ethanone
CID 145846345
(3S)-4,4-difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one
CID 170720936
3-(Fluoromethyl)-3-(nitromethyl)cyclohexan-1-one
CID 170721269
trans-(3S,4R)-4-fluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one
CID 170942521
4,4-Difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one
CID 174200597

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-3-(1-nitroethyl)cyclohexan-1-one?
The IUPAC name of (3R)-3-methyl-3-(1-nitroethyl)cyclohexan-1-one (CID 102473677) is (3R)-3-methyl-3-(1-nitroethyl)cyclohexan-1-one.
What is the SMILES notation for (3R)-3-methyl-3-(1-nitroethyl)cyclohexan-1-one?
The canonical SMILES for (3R)-3-methyl-3-(1-nitroethyl)cyclohexan-1-one is CC([N+](=O)[O-])[C@]1(C)CCCC(=O)C1.
What is the InChIKey of (3R)-3-methyl-3-(1-nitroethyl)cyclohexan-1-one?
The InChIKey is IOYMOEYVAPADGJ-NHSZFOGYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-7(10(12)13)9(2)5-3-4-8(11)6-9/h7H,3-6H2,1-2H3/t7?,9-/m1/s1.
What are the key properties of (3R)-3-methyl-3-(1-nitroethyl)cyclohexan-1-one?
(3R)-3-methyl-3-(1-nitroethyl)cyclohexan-1-one has a molecular weight of 185.22 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-3-(1-nitroethyl)cyclohexan-1-one is sourced from PubChem (CID 102473677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).