5-methyl-2-nitrocyclohexan-1-one

C7H11NO3 — CID 12692095

IUPAC5-methyl-2-nitrocyclohexan-1-one
SMILESCC1CCC([N+](=O)[O-])C(=O)C1
InChIInChI=1S/C7H11NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h5-6H,2-4H2,1H3
InChIKeyIITQFEIFMWXDBL-UHFFFAOYSA-N
MW157.17 g/mol
LogP1.02
Rot. Bonds1

About 5-methyl-2-nitrocyclohexan-1-one

5-methyl-2-nitrocyclohexan-1-one (PubChem CID 12692095) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 5-methyl-2-nitrocyclohexan-1-one.

Molecular Properties

Compound Name5-methyl-2-nitrocyclohexan-1-one
PubChem CID12692095
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name5-methyl-2-nitrocyclohexan-1-one
SMILESCC1CCC([N+](=O)[O-])C(=O)C1
InChIInChI=1S/C7H11NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h5-6H,2-4H2,1H3
InChIKeyIITQFEIFMWXDBL-UHFFFAOYSA-N
XLogP1.02
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 51.02
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 5-methyl-2-nitrocyclohexan-1-one?
The IUPAC name of 5-methyl-2-nitrocyclohexan-1-one (CID 12692095) is 5-methyl-2-nitrocyclohexan-1-one.
What is the SMILES notation for 5-methyl-2-nitrocyclohexan-1-one?
The canonical SMILES for 5-methyl-2-nitrocyclohexan-1-one is CC1CCC([N+](=O)[O-])C(=O)C1.
What is the InChIKey of 5-methyl-2-nitrocyclohexan-1-one?
The InChIKey is IITQFEIFMWXDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h5-6H,2-4H2,1H3.
What are the key properties of 5-methyl-2-nitrocyclohexan-1-one?
5-methyl-2-nitrocyclohexan-1-one has a molecular weight of 157.17 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-nitrocyclohexan-1-one is sourced from PubChem (CID 12692095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).