1,1-dichlorohexyl nitrite

C6H11Cl2NO2 — CID 87573535

IUPAC1,1-dichlorohexyl nitrite
SMILESCCCCCC(Cl)(Cl)ON=O
InChIInChI=1S/C6H11Cl2NO2/c1-2-3-4-5-6(7,8)11-9-10/h2-5H2,1H3
InChIKeyOQANFBCFHDEZCD-UHFFFAOYSA-N
MW200.06 g/mol
LogP3.40
Rot. Bonds6

About 1,1-dichlorohexyl nitrite

1,1-dichlorohexyl nitrite (PubChem CID 87573535) has the molecular formula C6H11Cl2NO2 and a molecular weight of 200.06 g/mol. Its IUPAC name is 1,1-dichlorohexyl nitrite.

Molecular Properties

Compound Name1,1-dichlorohexyl nitrite
PubChem CID87573535
Molecular FormulaC6H11Cl2NO2
Molecular Weight200.06 g/mol
Exact Mass199.02
IUPAC Name1,1-dichlorohexyl nitrite
SMILESCCCCCC(Cl)(Cl)ON=O
InChIInChI=1S/C6H11Cl2NO2/c1-2-3-4-5-6(7,8)11-9-10/h2-5H2,1H3
InChIKeyOQANFBCFHDEZCD-UHFFFAOYSA-N
XLogP3.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.06
LogP ≤ 53.40
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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Related Compounds

11-chloro-11-decylpentacosane
CID 19690403
7-chloro-7-hexylheptadecane
CID 141000501
1,1,1-trichlorononane
CID 6420387
11-chloro-11-nonylhenicosane
CID 154304707
azane;12-chloro-12-undecyltetracosane
CID 88840214
2-chloro-2-methylheptadecane
CID 19869804
azane;5-butyl-5-chlorodecane
CID 88839636
silane;1,1,1-triiodooctadecane
CID 173345600
5,5-dichlorododecane
CID 90767172
1,1-dichloro-N,N-dimethyloctan-1-amine
CID 175456302
hexane;oxomercury
CID 174814256
hexane;molybdenum
CID 162092649

Frequently Asked Questions

What is the IUPAC name of 1,1-dichlorohexyl nitrite?
The IUPAC name of 1,1-dichlorohexyl nitrite (CID 87573535) is 1,1-dichlorohexyl nitrite.
What is the SMILES notation for 1,1-dichlorohexyl nitrite?
The canonical SMILES for 1,1-dichlorohexyl nitrite is CCCCCC(Cl)(Cl)ON=O.
What is the InChIKey of 1,1-dichlorohexyl nitrite?
The InChIKey is OQANFBCFHDEZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Cl2NO2/c1-2-3-4-5-6(7,8)11-9-10/h2-5H2,1H3.
What are the key properties of 1,1-dichlorohexyl nitrite?
1,1-dichlorohexyl nitrite has a molecular weight of 200.06 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichlorohexyl nitrite is sourced from PubChem (CID 87573535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).