4-nitro-2-(2-nitropropyl)pentanal

C8H14N2O5 — CID 173131269

IUPAC4-nitro-2-(2-nitropropyl)pentanal
SMILESCC(CC(C=O)CC(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H14N2O5/c1-6(9(12)13)3-8(5-11)4-7(2)10(14)15/h5-8H,3-4H2,1-2H3
InChIKeyKIPGPJGGNKOTNZ-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.91
Rot. Bonds7

About 4-nitro-2-(2-nitropropyl)pentanal

4-nitro-2-(2-nitropropyl)pentanal (PubChem CID 173131269) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is 4-nitro-2-(2-nitropropyl)pentanal.

Molecular Properties

Compound Name4-nitro-2-(2-nitropropyl)pentanal
PubChem CID173131269
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Name4-nitro-2-(2-nitropropyl)pentanal
SMILESCC(CC(C=O)CC(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H14N2O5/c1-6(9(12)13)3-8(5-11)4-7(2)10(14)15/h5-8H,3-4H2,1-2H3
InChIKeyKIPGPJGGNKOTNZ-UHFFFAOYSA-N
XLogP0.91
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitropentane-1,2-diamine
CID 57128003
(4S)-3-methyl-4-nitropentanal
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CID 57149941
sodium;hydride;2-nitropropanedial;hydrate
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2-[(1-carboxy-3-nitrobutyl)diazenyl]-4-nitropentanoic acid
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2,4-dinitropentadecane
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CID 15473959
2,4-dinitropentadec-5-ene
CID 175228521
CID 163419344
CID 163419344
1-chloro-4-[1-(4-chlorophenyl)-3-nitrobutyl]benzene
CID 57097729
2-amino-2-nitroacetaldehyde
CID 91277693

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(2-nitropropyl)pentanal?
The IUPAC name of 4-nitro-2-(2-nitropropyl)pentanal (CID 173131269) is 4-nitro-2-(2-nitropropyl)pentanal.
What is the SMILES notation for 4-nitro-2-(2-nitropropyl)pentanal?
The canonical SMILES for 4-nitro-2-(2-nitropropyl)pentanal is CC(CC(C=O)CC(C)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 4-nitro-2-(2-nitropropyl)pentanal?
The InChIKey is KIPGPJGGNKOTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O5/c1-6(9(12)13)3-8(5-11)4-7(2)10(14)15/h5-8H,3-4H2,1-2H3.
What are the key properties of 4-nitro-2-(2-nitropropyl)pentanal?
4-nitro-2-(2-nitropropyl)pentanal has a molecular weight of 218.21 g/mol, XLogP of 0.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(2-nitropropyl)pentanal is sourced from PubChem (CID 173131269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).