2-methylhexyl nitrate

C7H15NO3 — CID 14767741

IUPAC2-methylhexyl nitrate
SMILESCCCCC(C)CO[N+](=O)[O-]
InChIInChI=1S/C7H15NO3/c1-3-4-5-7(2)6-11-8(9)10/h7H,3-6H2,1-2H3
InChIKeyUSONGLJUMRQADS-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.02
Rot. Bonds6

About 2-methylhexyl nitrate

2-methylhexyl nitrate (PubChem CID 14767741) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is 2-methylhexyl nitrate.

Molecular Properties

Compound Name2-methylhexyl nitrate
PubChem CID14767741
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC Name2-methylhexyl nitrate
SMILESCCCCC(C)CO[N+](=O)[O-]
InChIInChI=1S/C7H15NO3/c1-3-4-5-7(2)6-11-8(9)10/h7H,3-6H2,1-2H3
InChIKeyUSONGLJUMRQADS-UHFFFAOYSA-N
XLogP2.02
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(3-bromo-2-methylpropyl) nitrate
CID 18714887
2-methyl-1-nitrohexane
CID 146882628
[(2R)-2-hydroxypropyl] nitrate
CID 123944306
(3R)-2-nitroheptan-3-ol
CID 57225952
2-(1-nitrooxypropan-2-yloxy)propyl nitrate
CID 142775716
acetic acid;methoxymethylbenzene;2-methylpentyl nitrate;propane
CID 90746016
2-nitrobutyl nitrate
CID 54181921
2-methylhexyl propanoate
CID 14933483
2-(1-nitroethyl)hexanoic acid
CID 88804455
bis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate
CID 175563322
(3R,4S)-2-methyl-3-nitrooctan-4-ol
CID 11229245
phosphane;tetradecyl nitrate
CID 174825024

Frequently Asked Questions

What is the IUPAC name of 2-methylhexyl nitrate?
The IUPAC name of 2-methylhexyl nitrate (CID 14767741) is 2-methylhexyl nitrate.
What is the SMILES notation for 2-methylhexyl nitrate?
The canonical SMILES for 2-methylhexyl nitrate is CCCCC(C)CO[N+](=O)[O-].
What is the InChIKey of 2-methylhexyl nitrate?
The InChIKey is USONGLJUMRQADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3/c1-3-4-5-7(2)6-11-8(9)10/h7H,3-6H2,1-2H3.
What are the key properties of 2-methylhexyl nitrate?
2-methylhexyl nitrate has a molecular weight of 161.20 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexyl nitrate is sourced from PubChem (CID 14767741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).