methyl 3-(nitromethyl)hexanoate

C8H15NO4 — CID 22928669

IUPACmethyl 3-(nitromethyl)hexanoate
SMILESCCCC(CC(=O)OC)C[N+](=O)[O-]
InChIInChI=1S/C8H15NO4/c1-3-4-7(6-9(11)12)5-8(10)13-2/h7H,3-6H2,1-2H3
InChIKeyQHHUCENTUBPSPD-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.24
Rot. Bonds6

About methyl 3-(nitromethyl)hexanoate

methyl 3-(nitromethyl)hexanoate (PubChem CID 22928669) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is methyl 3-(nitromethyl)hexanoate.

Molecular Properties

Compound Namemethyl 3-(nitromethyl)hexanoate
PubChem CID22928669
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Namemethyl 3-(nitromethyl)hexanoate
SMILESCCCC(CC(=O)OC)C[N+](=O)[O-]
InChIInChI=1S/C8H15NO4/c1-3-4-7(6-9(11)12)5-8(10)13-2/h7H,3-6H2,1-2H3
InChIKeyQHHUCENTUBPSPD-UHFFFAOYSA-N
XLogP1.24
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 3-(nitromethyl)hexanoate?
The IUPAC name of methyl 3-(nitromethyl)hexanoate (CID 22928669) is methyl 3-(nitromethyl)hexanoate.
What is the SMILES notation for methyl 3-(nitromethyl)hexanoate?
The canonical SMILES for methyl 3-(nitromethyl)hexanoate is CCCC(CC(=O)OC)C[N+](=O)[O-].
What is the InChIKey of methyl 3-(nitromethyl)hexanoate?
The InChIKey is QHHUCENTUBPSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-3-4-7(6-9(11)12)5-8(10)13-2/h7H,3-6H2,1-2H3.
What are the key properties of methyl 3-(nitromethyl)hexanoate?
methyl 3-(nitromethyl)hexanoate has a molecular weight of 189.21 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(nitromethyl)hexanoate is sourced from PubChem (CID 22928669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).