(2S)-2-[(2S)-1-nitropropan-2-yl]cyclohexan-1-one

C9H15NO3 — CID 134832318

IUPAC(2S)-2-[(2S)-1-nitropropan-2-yl]cyclohexan-1-one
SMILESC[C@H](C[N+](=O)[O-])[C@@H]1CCCCC1=O
InChIInChI=1S/C9H15NO3/c1-7(6-10(12)13)8-4-2-3-5-9(8)11/h7-8H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyXOYCTTIZLUXQMU-SFYZADRCSA-N
MW185.22 g/mol
LogP1.66
Rot. Bonds3

About (2S)-2-[(2S)-1-nitropropan-2-yl]cyclohexan-1-one

(2S)-2-[(2S)-1-nitropropan-2-yl]cyclohexan-1-one (PubChem CID 134832318) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (2S)-2-[(2S)-1-nitropropan-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(2S)-1-nitropropan-2-yl]cyclohexan-1-one
PubChem CID134832318
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(2S)-2-[(2S)-1-nitropropan-2-yl]cyclohexan-1-one
SMILESC[C@H](C[N+](=O)[O-])[C@@H]1CCCCC1=O
InChIInChI=1S/C9H15NO3/c1-7(6-10(12)13)8-4-2-3-5-9(8)11/h7-8H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyXOYCTTIZLUXQMU-SFYZADRCSA-N
XLogP1.66
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.66
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 (2S)-2-[(2S)-1-nitropropan-2-yl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(2S)-1-nitropropan-2-yl]cyclohexan-1-one (CID 134832318) is (2S)-2-[(2S)-1-nitropropan-2-yl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(2S)-1-nitropropan-2-yl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(2S)-1-nitropropan-2-yl]cyclohexan-1-one is C[C@H](C[N+](=O)[O-])[C@@H]1CCCCC1=O.
What is the InChIKey of (2S)-2-[(2S)-1-nitropropan-2-yl]cyclohexan-1-one?
The InChIKey is XOYCTTIZLUXQMU-SFYZADRCSA-N. The full InChI is InChI=1S/C9H15NO3/c1-7(6-10(12)13)8-4-2-3-5-9(8)11/h7-8H,2-6H2,1H3/t7-,8+/m1/s1.
What are the key properties of (2S)-2-[(2S)-1-nitropropan-2-yl]cyclohexan-1-one?
(2S)-2-[(2S)-1-nitropropan-2-yl]cyclohexan-1-one has a molecular weight of 185.22 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-1-nitropropan-2-yl]cyclohexan-1-one is sourced from PubChem (CID 134832318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).