5,5-dinitropentanal

C5H8N2O5 — CID 173217833

IUPAC5,5-dinitropentanal
SMILESO=CCCCC([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H8N2O5/c8-4-2-1-3-5(6(9)10)7(11)12/h4-5H,1-3H2
InChIKeyRCVLIFSBHMQRJU-UHFFFAOYSA-N
MW176.13 g/mol
LogP0.24
Rot. Bonds6

About 5,5-dinitropentanal

5,5-dinitropentanal (PubChem CID 173217833) has the molecular formula C5H8N2O5 and a molecular weight of 176.13 g/mol. Its IUPAC name is 5,5-dinitropentanal.

Molecular Properties

Compound Name5,5-dinitropentanal
PubChem CID173217833
Molecular FormulaC5H8N2O5
Molecular Weight176.13 g/mol
Exact Mass176.04
IUPAC Name5,5-dinitropentanal
SMILESO=CCCCC([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H8N2O5/c8-4-2-1-3-5(6(9)10)7(11)12/h4-5H,1-3H2
InChIKeyRCVLIFSBHMQRJU-UHFFFAOYSA-N
XLogP0.24
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.13
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

5-chloro-5-(4-nitrophenyl)pentanal
CID 87958731
2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial
CID 87467041
17-nitroheptadecanal
CID 173492180
pentadecanedial
CID 22887412
hydron;pentanedial
CID 87858118
pentanedial;silane
CID 173075190
(2S)-2-azaniumyl-6-oxohexanoate
CID 36688062
5,9,12-trihydroxy-6,8,11-trinitroicosanal
CID 90092230
(E)-9-nitrotetradec-10-enal
CID 89267059
(E)-10-nitrotetradec-8-enal
CID 89267040
alumane;5-methylheptanal
CID 175597367
(E)-15-nitrodocos-16-enal
CID 89267018

Frequently Asked Questions

What is the IUPAC name of 5,5-dinitropentanal?
The IUPAC name of 5,5-dinitropentanal (CID 173217833) is 5,5-dinitropentanal.
What is the SMILES notation for 5,5-dinitropentanal?
The canonical SMILES for 5,5-dinitropentanal is O=CCCCC([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 5,5-dinitropentanal?
The InChIKey is RCVLIFSBHMQRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O5/c8-4-2-1-3-5(6(9)10)7(11)12/h4-5H,1-3H2.
What are the key properties of 5,5-dinitropentanal?
5,5-dinitropentanal has a molecular weight of 176.13 g/mol, XLogP of 0.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dinitropentanal is sourced from PubChem (CID 173217833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).