4-methyl-4-nitrohexanal

C7H13NO3 — CID 154218315

IUPAC4-methyl-4-nitrohexanal
SMILESCCC(C)(CCC=O)[N+](=O)[O-]
InChIInChI=1S/C7H13NO3/c1-3-7(2,8(10)11)5-4-6-9/h6H,3-5H2,1-2H3
InChIKeyHVGSCZSEADDFNM-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.41
Rot. Bonds5

About 4-methyl-4-nitrohexanal

4-methyl-4-nitrohexanal (PubChem CID 154218315) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 4-methyl-4-nitrohexanal.

Molecular Properties

Compound Name4-methyl-4-nitrohexanal
PubChem CID154218315
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Name4-methyl-4-nitrohexanal
SMILESCCC(C)(CCC=O)[N+](=O)[O-]
InChIInChI=1S/C7H13NO3/c1-3-7(2,8(10)11)5-4-6-9/h6H,3-5H2,1-2H3
InChIKeyHVGSCZSEADDFNM-UHFFFAOYSA-N
XLogP1.41
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.41
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'}

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Related Compounds

4-Methyl-4-nitrovaleraldehyde
CID 12264009
4-Methyl-4-nitrooctanal
CID 44460643
4-Nitro-4-propylheptanal
CID 44460644
5-Methyl-3-(nitromethyl)hexanal
CID 74350093
4-(Trifluoromethyl)-4-nitropentanal
CID 14419800
2,5-Dimethyl-5-nitrohexanal
CID 85652357
3-(1-Nitroethyl)hexanal
CID 140009592
Methyl 2-nitroglutaraldehyde
CID 129803129
3-(Nitromethyl)hexanal
CID 134999747
4-Methyl-4-nitroso-pentanal
CID 166451382
2,4-Dimethyl-4-nitropentanal
CID 240407
(3R)-5-methyl-3-(nitromethyl)hexanal
CID 24905776

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-nitrohexanal?
The IUPAC name of 4-methyl-4-nitrohexanal (CID 154218315) is 4-methyl-4-nitrohexanal.
What is the SMILES notation for 4-methyl-4-nitrohexanal?
The canonical SMILES for 4-methyl-4-nitrohexanal is CCC(C)(CCC=O)[N+](=O)[O-].
What is the InChIKey of 4-methyl-4-nitrohexanal?
The InChIKey is HVGSCZSEADDFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-7(2,8(10)11)5-4-6-9/h6H,3-5H2,1-2H3.
What are the key properties of 4-methyl-4-nitrohexanal?
4-methyl-4-nitrohexanal has a molecular weight of 159.19 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-nitrohexanal is sourced from PubChem (CID 154218315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).