3-(nitromethyl)pentanal

C6H11NO3 — CID 135059932

IUPAC3-(nitromethyl)pentanal
SMILESCCC(CC=O)C[N+](=O)[O-]
InChIInChI=1S/C6H11NO3/c1-2-6(3-4-8)5-7(9)10/h4,6H,2-3,5H2,1H3
InChIKeyFCCKGTPBTNJGJT-UHFFFAOYSA-N
MW145.16 g/mol
LogP0.88
Rot. Bonds5

About 3-(nitromethyl)pentanal

3-(nitromethyl)pentanal (PubChem CID 135059932) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 3-(nitromethyl)pentanal.

Molecular Properties

Compound Name3-(nitromethyl)pentanal
PubChem CID135059932
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name3-(nitromethyl)pentanal
SMILESCCC(CC=O)C[N+](=O)[O-]
InChIInChI=1S/C6H11NO3/c1-2-6(3-4-8)5-7(9)10/h4,6H,2-3,5H2,1H3
InChIKeyFCCKGTPBTNJGJT-UHFFFAOYSA-N
XLogP0.88
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.88
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)pentanal 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

Pentanal, 4-nitro-
CID 11083918
(3R)-3-methyl-4-nitrobutanal
CID 29928794
5-Methyl-3-(nitromethyl)hexanal
CID 74350093
4-Methyl-3-(nitromethyl)pentanal
CID 78137767
3-(Nitromethyl)heptanal
CID 135060281
3-Methyl-4-nitro-butyraldehyde
CID 11593440
2-Methyl-4-nitrobutanal
CID 72258078
3-(1-Nitroethyl)hexanal
CID 140009592
(3S)-3-methyl-4-nitrobutanal
CID 29928792
3-(Nitromethyl)hexanal
CID 134999747
(3R)-4-methyl-3-(nitromethyl)pentanal
CID 164671863
(2S)-3-methyl-2-(nitromethyl)butanal
CID 11768701

Frequently Asked Questions

What is the IUPAC name of 3-(nitromethyl)pentanal?
The IUPAC name of 3-(nitromethyl)pentanal (CID 135059932) is 3-(nitromethyl)pentanal.
What is the SMILES notation for 3-(nitromethyl)pentanal?
The canonical SMILES for 3-(nitromethyl)pentanal is CCC(CC=O)C[N+](=O)[O-].
What is the InChIKey of 3-(nitromethyl)pentanal?
The InChIKey is FCCKGTPBTNJGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c1-2-6(3-4-8)5-7(9)10/h4,6H,2-3,5H2,1H3.
What are the key properties of 3-(nitromethyl)pentanal?
3-(nitromethyl)pentanal has a molecular weight of 145.16 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(nitromethyl)pentanal is sourced from PubChem (CID 135059932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).