1-nitrosohexane

C6H13NO — CID 22234700

IUPAC1-nitrosohexane
SMILESCCCCCCN=O
InChIInChI=1S/C6H13NO/c1-2-3-4-5-6-7-8/h2-6H2,1H3
InChIKeyHCXKJHFYIJWHOY-UHFFFAOYSA-N
MW115.18 g/mol
LogP2.33
Rot. Bonds5

About 1-nitrosohexane

1-nitrosohexane (PubChem CID 22234700) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is 1-nitrosohexane.

Molecular Properties

Compound Name1-nitrosohexane
PubChem CID22234700
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name1-nitrosohexane
SMILESCCCCCCN=O
InChIInChI=1S/C6H13NO/c1-2-3-4-5-6-7-8/h2-6H2,1H3
InChIKeyHCXKJHFYIJWHOY-UHFFFAOYSA-N
XLogP2.33
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-nitrosohexane?
The IUPAC name of 1-nitrosohexane (CID 22234700) is 1-nitrosohexane.
What is the SMILES notation for 1-nitrosohexane?
The canonical SMILES for 1-nitrosohexane is CCCCCCN=O.
What is the InChIKey of 1-nitrosohexane?
The InChIKey is HCXKJHFYIJWHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO/c1-2-3-4-5-6-7-8/h2-6H2,1H3.
What are the key properties of 1-nitrosohexane?
1-nitrosohexane has a molecular weight of 115.18 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrosohexane is sourced from PubChem (CID 22234700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).