3-(nitromethyl)heptanal

C8H15NO3 — CID 135060281

IUPAC3-(nitromethyl)heptanal
SMILESCCCCC(CC=O)C[N+](=O)[O-]
InChIInChI=1S/C8H15NO3/c1-2-3-4-8(5-6-10)7-9(11)12/h6,8H,2-5,7H2,1H3
InChIKeyQONYLDATPJWMSJ-UHFFFAOYSA-N
MW173.21 g/mol
LogP1.66
Rot. Bonds7

About 3-(nitromethyl)heptanal

3-(nitromethyl)heptanal (PubChem CID 135060281) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-(nitromethyl)heptanal.

Molecular Properties

Compound Name3-(nitromethyl)heptanal
PubChem CID135060281
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name3-(nitromethyl)heptanal
SMILESCCCCC(CC=O)C[N+](=O)[O-]
InChIInChI=1S/C8H15NO3/c1-2-3-4-8(5-6-10)7-9(11)12/h6,8H,2-5,7H2,1H3
InChIKeyQONYLDATPJWMSJ-UHFFFAOYSA-N
XLogP1.66
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(nitromethyl)heptanal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(nitromethyl)heptanal?
The IUPAC name of 3-(nitromethyl)heptanal (CID 135060281) is 3-(nitromethyl)heptanal.
What is the SMILES notation for 3-(nitromethyl)heptanal?
The canonical SMILES for 3-(nitromethyl)heptanal is CCCCC(CC=O)C[N+](=O)[O-].
What is the InChIKey of 3-(nitromethyl)heptanal?
The InChIKey is QONYLDATPJWMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-2-3-4-8(5-6-10)7-9(11)12/h6,8H,2-5,7H2,1H3.
What are the key properties of 3-(nitromethyl)heptanal?
3-(nitromethyl)heptanal has a molecular weight of 173.21 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(nitromethyl)heptanal is sourced from PubChem (CID 135060281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).