5-methylheptan-2-yl nitrate

C8H17NO3 — CID 139910400

IUPAC5-methylheptan-2-yl nitrate
SMILESCCC(C)CCC(C)O[N+](=O)[O-]
InChIInChI=1S/C8H17NO3/c1-4-7(2)5-6-8(3)12-9(10)11/h7-8H,4-6H2,1-3H3
InChIKeyNEVGNAGWXKXGAI-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.41
Rot. Bonds6

About 5-methylheptan-2-yl nitrate

5-methylheptan-2-yl nitrate (PubChem CID 139910400) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 5-methylheptan-2-yl nitrate.

Molecular Properties

Compound Name5-methylheptan-2-yl nitrate
PubChem CID139910400
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name5-methylheptan-2-yl nitrate
SMILESCCC(C)CCC(C)O[N+](=O)[O-]
InChIInChI=1S/C8H17NO3/c1-4-7(2)5-6-8(3)12-9(10)11/h7-8H,4-6H2,1-3H3
InChIKeyNEVGNAGWXKXGAI-UHFFFAOYSA-N
XLogP2.41
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.41
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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Frequently Asked Questions

What is the IUPAC name of 5-methylheptan-2-yl nitrate?
The IUPAC name of 5-methylheptan-2-yl nitrate (CID 139910400) is 5-methylheptan-2-yl nitrate.
What is the SMILES notation for 5-methylheptan-2-yl nitrate?
The canonical SMILES for 5-methylheptan-2-yl nitrate is CCC(C)CCC(C)O[N+](=O)[O-].
What is the InChIKey of 5-methylheptan-2-yl nitrate?
The InChIKey is NEVGNAGWXKXGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-4-7(2)5-6-8(3)12-9(10)11/h7-8H,4-6H2,1-3H3.
What are the key properties of 5-methylheptan-2-yl nitrate?
5-methylheptan-2-yl nitrate has a molecular weight of 175.23 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylheptan-2-yl nitrate is sourced from PubChem (CID 139910400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).