3-(nitromethyl)decanal

C11H21NO3 — CID 135000557

IUPAC3-(nitromethyl)decanal
SMILESCCCCCCCC(CC=O)C[N+](=O)[O-]
InChIInChI=1S/C11H21NO3/c1-2-3-4-5-6-7-11(8-9-13)10-12(14)15/h9,11H,2-8,10H2,1H3
InChIKeyKFRMOVXXKAUHTR-UHFFFAOYSA-N
MW215.29 g/mol
LogP2.83
Rot. Bonds10

About 3-(nitromethyl)decanal

3-(nitromethyl)decanal (PubChem CID 135000557) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 3-(nitromethyl)decanal.

Molecular Properties

Compound Name3-(nitromethyl)decanal
PubChem CID135000557
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name3-(nitromethyl)decanal
SMILESCCCCCCCC(CC=O)C[N+](=O)[O-]
InChIInChI=1S/C11H21NO3/c1-2-3-4-5-6-7-11(8-9-13)10-12(14)15/h9,11H,2-8,10H2,1H3
InChIKeyKFRMOVXXKAUHTR-UHFFFAOYSA-N
XLogP2.83
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-4-nitrooctanal
CID 44460643
(2R,3R)-3-cyclohexyl-2-methyl-4-nitrobutanal
CID 12164845
(2S,3S)-3-cyclohexyl-2-methyl-4-nitrobutanal
CID 58500190
5-Methyl-3-(nitromethyl)hexanal
CID 74350093
3-(Nitromethyl)heptanal
CID 135060281
3-(1-Nitroethyl)hexanal
CID 140009592
(1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde
CID 11183236
cis-(1S,2R)-1-ethyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
CID 25105413
trans-(1R,2R)-1-ethyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
CID 25105414
3-Nitromethyl-cyclododecanon
CID 85892149
(2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal
CID 101411601
(2R)-2-[(1R)-1-nitropropyl]octanal
CID 101487011

Frequently Asked Questions

What is the IUPAC name of 3-(nitromethyl)decanal?
The IUPAC name of 3-(nitromethyl)decanal (CID 135000557) is 3-(nitromethyl)decanal.
What is the SMILES notation for 3-(nitromethyl)decanal?
The canonical SMILES for 3-(nitromethyl)decanal is CCCCCCCC(CC=O)C[N+](=O)[O-].
What is the InChIKey of 3-(nitromethyl)decanal?
The InChIKey is KFRMOVXXKAUHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-2-3-4-5-6-7-11(8-9-13)10-12(14)15/h9,11H,2-8,10H2,1H3.
What are the key properties of 3-(nitromethyl)decanal?
3-(nitromethyl)decanal has a molecular weight of 215.29 g/mol, XLogP of 2.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(nitromethyl)decanal is sourced from PubChem (CID 135000557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).