hexan-3-yloxy nitrite

C6H13NO3 — CID 59085476

IUPAChexan-3-yloxy nitrite
SMILESCCCC(CC)OON=O
InChIInChI=1S/C6H13NO3/c1-3-5-6(4-2)9-10-7-8/h6H,3-5H2,1-2H3
InChIKeyJSZWZSYYQXWYQL-UHFFFAOYSA-N
MW147.17 g/mol
LogP2.19
Rot. Bonds6

About hexan-3-yloxy nitrite

hexan-3-yloxy nitrite (PubChem CID 59085476) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is hexan-3-yloxy nitrite.

Molecular Properties

Compound Namehexan-3-yloxy nitrite
PubChem CID59085476
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Namehexan-3-yloxy nitrite
SMILESCCCC(CC)OON=O
InChIInChI=1S/C6H13NO3/c1-3-5-6(4-2)9-10-7-8/h6H,3-5H2,1-2H3
InChIKeyJSZWZSYYQXWYQL-UHFFFAOYSA-N
XLogP2.19
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze hexan-3-yloxy nitrite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexan-3-yloxy(oxo)phosphanium
CID 123426808
3-hexan-3-yloxyhexane;trimethoxysilane
CID 175116578
hexan-3-yloxyalumane
CID 173043505
trihexan-3-yl phosphate
CID 22497582
dihexan-3-yl sulfate
CID 19695163
ethoxy ethyl hexan-3-yloxy phosphate
CID 155756142
trihexan-3-yl phosphite
CID 88792462
hexan-3-yl hydrogen sulfite
CID 57267799
hexan-3-yl carbonofluoridate
CID 175528243
dihexan-3-yl methanedisulfonate
CID 89482939
3-(1-methoxyethoxy)hexane
CID 145051636
di(heptan-4-yloxy)-oxophosphanium
CID 57260615

Frequently Asked Questions

What is the IUPAC name of hexan-3-yloxy nitrite?
The IUPAC name of hexan-3-yloxy nitrite (CID 59085476) is hexan-3-yloxy nitrite.
What is the SMILES notation for hexan-3-yloxy nitrite?
The canonical SMILES for hexan-3-yloxy nitrite is CCCC(CC)OON=O.
What is the InChIKey of hexan-3-yloxy nitrite?
The InChIKey is JSZWZSYYQXWYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3/c1-3-5-6(4-2)9-10-7-8/h6H,3-5H2,1-2H3.
What are the key properties of hexan-3-yloxy nitrite?
hexan-3-yloxy nitrite has a molecular weight of 147.17 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yloxy nitrite is sourced from PubChem (CID 59085476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).