ethane;2-(2-nitropropan-2-yl)butanedial

C9H17NO4 — CID 142281006

IUPACethane;2-(2-nitropropan-2-yl)butanedial
SMILESCC.CC(C)(C(C=O)CC=O)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4.C2H6/c1-7(2,8(11)12)6(5-10)3-4-9;1-2/h4-6H,3H2,1-2H3;1-2H3
InChIKeyNOWDDHLYLXSXMP-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.47
Rot. Bonds5

About ethane;2-(2-nitropropan-2-yl)butanedial

ethane;2-(2-nitropropan-2-yl)butanedial (PubChem CID 142281006) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is ethane;2-(2-nitropropan-2-yl)butanedial.

Molecular Properties

Compound Nameethane;2-(2-nitropropan-2-yl)butanedial
PubChem CID142281006
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Nameethane;2-(2-nitropropan-2-yl)butanedial
SMILESCC.CC(C)(C(C=O)CC=O)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4.C2H6/c1-7(2,8(11)12)6(5-10)3-4-9;1-2/h4-6H,3H2,1-2H3;1-2H3
InChIKeyNOWDDHLYLXSXMP-UHFFFAOYSA-N
XLogP1.47
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,4-Dimethyl-4-nitropentanal
CID 240407
(3S)-3,4-dimethyl-4-nitropentanal
CID 11579174
3-(1-Methyl-1-nitroethyl)hexanal
CID 24977937
(2R)-2,4-dimethyl-4-nitropentanal
CID 92158303
(2S)-2,4-dimethyl-4-nitropentanal
CID 92172208
2-(2-Nitropropan-2-yl)butanedial
CID 142281007

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-nitropropan-2-yl)butanedial?
The IUPAC name of ethane;2-(2-nitropropan-2-yl)butanedial (CID 142281006) is ethane;2-(2-nitropropan-2-yl)butanedial.
What is the SMILES notation for ethane;2-(2-nitropropan-2-yl)butanedial?
The canonical SMILES for ethane;2-(2-nitropropan-2-yl)butanedial is CC.CC(C)(C(C=O)CC=O)[N+](=O)[O-].
What is the InChIKey of ethane;2-(2-nitropropan-2-yl)butanedial?
The InChIKey is NOWDDHLYLXSXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4.C2H6/c1-7(2,8(11)12)6(5-10)3-4-9;1-2/h4-6H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;2-(2-nitropropan-2-yl)butanedial?
ethane;2-(2-nitropropan-2-yl)butanedial has a molecular weight of 203.24 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-nitropropan-2-yl)butanedial is sourced from PubChem (CID 142281006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).