2-nitro-2-(3-oxobutyl)cycloheptan-1-one

C11H17NO4 — CID 11436099

IUPAC2-nitro-2-(3-oxobutyl)cycloheptan-1-one
SMILESCC(=O)CCC1([N+](=O)[O-])CCCCCC1=O
InChIInChI=1S/C11H17NO4/c1-9(13)6-8-11(12(15)16)7-4-2-3-5-10(11)14/h2-8H2,1H3
InChIKeyGMZMSYOOJCICQO-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.90
Rot. Bonds4

About 2-nitro-2-(3-oxobutyl)cycloheptan-1-one

2-nitro-2-(3-oxobutyl)cycloheptan-1-one (PubChem CID 11436099) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-nitro-2-(3-oxobutyl)cycloheptan-1-one.

Molecular Properties

Compound Name2-nitro-2-(3-oxobutyl)cycloheptan-1-one
PubChem CID11436099
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-nitro-2-(3-oxobutyl)cycloheptan-1-one
SMILESCC(=O)CCC1([N+](=O)[O-])CCCCCC1=O
InChIInChI=1S/C11H17NO4/c1-9(13)6-8-11(12(15)16)7-4-2-3-5-10(11)14/h2-8H2,1H3
InChIKeyGMZMSYOOJCICQO-UHFFFAOYSA-N
XLogP1.90
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-nitro-2-(3-oxobutyl)cycloheptan-1-one?
The IUPAC name of 2-nitro-2-(3-oxobutyl)cycloheptan-1-one (CID 11436099) is 2-nitro-2-(3-oxobutyl)cycloheptan-1-one.
What is the SMILES notation for 2-nitro-2-(3-oxobutyl)cycloheptan-1-one?
The canonical SMILES for 2-nitro-2-(3-oxobutyl)cycloheptan-1-one is CC(=O)CCC1([N+](=O)[O-])CCCCCC1=O.
What is the InChIKey of 2-nitro-2-(3-oxobutyl)cycloheptan-1-one?
The InChIKey is GMZMSYOOJCICQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-9(13)6-8-11(12(15)16)7-4-2-3-5-10(11)14/h2-8H2,1H3.
What are the key properties of 2-nitro-2-(3-oxobutyl)cycloheptan-1-one?
2-nitro-2-(3-oxobutyl)cycloheptan-1-one has a molecular weight of 227.26 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-2-(3-oxobutyl)cycloheptan-1-one is sourced from PubChem (CID 11436099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).