(3R)-3-(2-nitropropan-2-yl)cyclohexan-1-one

C9H15NO3 — CID 11788685

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

About (3R)-3-(2-nitropropan-2-yl)cyclohexan-1-one

(3R)-3-(2-nitropropan-2-yl)cyclohexan-1-one (PubChem CID 11788685) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (3R)-3-(2-nitropropan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name(3R)-3-(2-nitropropan-2-yl)cyclohexan-1-one
PubChem CID11788685
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(3R)-3-(2-nitropropan-2-yl)cyclohexan-1-one
SMILESCC(C)([C@@H]1CCCC(=O)C1)[N+](=O)[O-]
InChIInChI=1S/C9H15NO3/c1-9(2,10(12)13)7-4-3-5-8(11)6-7/h7H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyAQRSKQXZONHAFO-SSDOTTSWSA-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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-nitropropan-2-yl)cyclohexan-1-one?
The IUPAC name of (3R)-3-(2-nitropropan-2-yl)cyclohexan-1-one (CID 11788685) is (3R)-3-(2-nitropropan-2-yl)cyclohexan-1-one.
What is the SMILES notation for (3R)-3-(2-nitropropan-2-yl)cyclohexan-1-one?
The canonical SMILES for (3R)-3-(2-nitropropan-2-yl)cyclohexan-1-one is CC(C)([C@@H]1CCCC(=O)C1)[N+](=O)[O-].
What is the InChIKey of (3R)-3-(2-nitropropan-2-yl)cyclohexan-1-one?
The InChIKey is AQRSKQXZONHAFO-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15NO3/c1-9(2,10(12)13)7-4-3-5-8(11)6-7/h7H,3-6H2,1-2H3/t7-/m1/s1.
What are the key properties of (3R)-3-(2-nitropropan-2-yl)cyclohexan-1-one?
(3R)-3-(2-nitropropan-2-yl)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-(2-nitropropan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 11788685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).