6-chlorohexyl nitrite

C6H12ClNO2 — CID 157010723

IUPAC6-chlorohexyl nitrite
SMILESO=NOCCCCCCCl
InChIInChI=1S/C6H12ClNO2/c7-5-3-1-2-4-6-10-8-9/h1-6H2
InChIKeyULZGAVLYXICSJH-UHFFFAOYSA-N
MW165.62 g/mol
LogP2.48
Rot. Bonds7

About 6-chlorohexyl nitrite

6-chlorohexyl nitrite (PubChem CID 157010723) has the molecular formula C6H12ClNO2 and a molecular weight of 165.62 g/mol. Its IUPAC name is 6-chlorohexyl nitrite.

Molecular Properties

Compound Name6-chlorohexyl nitrite
PubChem CID157010723
Molecular FormulaC6H12ClNO2
Molecular Weight165.62 g/mol
Exact Mass165.06
IUPAC Name6-chlorohexyl nitrite
SMILESO=NOCCCCCCCl
InChIInChI=1S/C6H12ClNO2/c7-5-3-1-2-4-6-10-8-9/h1-6H2
InChIKeyULZGAVLYXICSJH-UHFFFAOYSA-N
XLogP2.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 6-chlorohexyl nitrite?
The IUPAC name of 6-chlorohexyl nitrite (CID 157010723) is 6-chlorohexyl nitrite.
What is the SMILES notation for 6-chlorohexyl nitrite?
The canonical SMILES for 6-chlorohexyl nitrite is O=NOCCCCCCCl.
What is the InChIKey of 6-chlorohexyl nitrite?
The InChIKey is ULZGAVLYXICSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO2/c7-5-3-1-2-4-6-10-8-9/h1-6H2.
What are the key properties of 6-chlorohexyl nitrite?
6-chlorohexyl nitrite has a molecular weight of 165.62 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexyl nitrite is sourced from PubChem (CID 157010723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).