4-methyl-4-nitrosopentanal

C6H11NO2 — CID 166451382

IUPAC4-methyl-4-nitrosopentanal
SMILESCC(C)(CCC=O)N=O
InChIInChI=1S/C6H11NO2/c1-6(2,7-9)4-3-5-8/h5H,3-4H2,1-2H3
InChIKeyBNYDWNHGPXWHDF-UHFFFAOYSA-N
MW129.16 g/mol
LogP1.51
Rot. Bonds4

About 4-methyl-4-nitrosopentanal

4-methyl-4-nitrosopentanal (PubChem CID 166451382) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 4-methyl-4-nitrosopentanal.

Molecular Properties

Compound Name4-methyl-4-nitrosopentanal
PubChem CID166451382
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name4-methyl-4-nitrosopentanal
SMILESCC(C)(CCC=O)N=O
InChIInChI=1S/C6H11NO2/c1-6(2,7-9)4-3-5-8/h5H,3-4H2,1-2H3
InChIKeyBNYDWNHGPXWHDF-UHFFFAOYSA-N
XLogP1.51
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-4-nitrovaleraldehyde
CID 12264009
Methyl 2-nitroglutaraldehyde
CID 129803129
2,4-Dimethyl-4-nitropentanal
CID 240407
4-Methyl-4-nitrohexanal
CID 154218315
4-methyl-4-nitro(114C)pentanal
CID 10558760
2,2-Dideuterio-4-methyl-4-nitropentanal
CID 11240561
(3S)-3,4-dimethyl-4-nitropentanal
CID 11579174
(2R)-2,4-dimethyl-4-nitropentanal
CID 92158303
(2S)-2,4-dimethyl-4-nitropentanal
CID 92172208

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-nitrosopentanal?
The IUPAC name of 4-methyl-4-nitrosopentanal (CID 166451382) is 4-methyl-4-nitrosopentanal.
What is the SMILES notation for 4-methyl-4-nitrosopentanal?
The canonical SMILES for 4-methyl-4-nitrosopentanal is CC(C)(CCC=O)N=O.
What is the InChIKey of 4-methyl-4-nitrosopentanal?
The InChIKey is BNYDWNHGPXWHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-6(2,7-9)4-3-5-8/h5H,3-4H2,1-2H3.
What are the key properties of 4-methyl-4-nitrosopentanal?
4-methyl-4-nitrosopentanal has a molecular weight of 129.16 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-nitrosopentanal is sourced from PubChem (CID 166451382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).