2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one

C12H21NO4 — CID 12857443

IUPAC2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one
SMILESCC(O)CCC1([N+](=O)[O-])CCCCCCC1=O
InChIInChI=1S/C12H21NO4/c1-10(14)7-9-12(13(16)17)8-5-3-2-4-6-11(12)15/h10,14H,2-9H2,1H3
InChIKeyLZWWLACDXFPXMV-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.09
Rot. Bonds4

About 2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one

2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one (PubChem CID 12857443) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one.

Molecular Properties

Compound Name2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one
PubChem CID12857443
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one
SMILESCC(O)CCC1([N+](=O)[O-])CCCCCCC1=O
InChIInChI=1S/C12H21NO4/c1-10(14)7-9-12(13(16)17)8-5-3-2-4-6-11(12)15/h10,14H,2-9H2,1H3
InChIKeyLZWWLACDXFPXMV-UHFFFAOYSA-N
XLogP2.09
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
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

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CID 11436099
ethyl 3-(1-nitro-2-oxocyclohexyl)propanoate
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2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one
CID 141153284
2-(1-hydroxyethyl)-2-methylcyclohexan-1-one
CID 72760492
2-nitro-2-(4-propan-2-ylphenyl)cyclohexan-1-one
CID 156783385
(2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one
CID 13129590
2-[(1-bromonaphthalen-2-yl)methyl]-2-nitrocyclohexan-1-one
CID 53360792
4-(4-methyl-1-nitro-2-oxocyclododecyl)butanal
CID 10892314
(Z)-3-[(1S)-1-nitro-2-oxocyclooctyl]prop-2-enal
CID 124673067
1-methyl-2-oxocycloheptane-1-carboxylic acid
CID 19704452
2-(hydroxymethyl)-2-methylcycloheptan-1-one
CID 11240623
2-oxo-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid
CID 103574988

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one?
The IUPAC name of 2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one (CID 12857443) is 2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one.
What is the SMILES notation for 2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one?
The canonical SMILES for 2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one is CC(O)CCC1([N+](=O)[O-])CCCCCCC1=O.
What is the InChIKey of 2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one?
The InChIKey is LZWWLACDXFPXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-10(14)7-9-12(13(16)17)8-5-3-2-4-6-11(12)15/h10,14H,2-9H2,1H3.
What are the key properties of 2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one?
2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one has a molecular weight of 243.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one is sourced from PubChem (CID 12857443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).