2-(2-nitropropan-2-yl)butanedial

C7H11NO4 — CID 142281007

IUPAC2-(2-nitropropan-2-yl)butanedial
SMILESCC(C)(C(C=O)CC=O)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-7(2,8(11)12)6(5-10)3-4-9/h4-6H,3H2,1-2H3
InChIKeyTZRAGRSHUXJNFI-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.45
Rot. Bonds5

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

2-(2-nitropropan-2-yl)butanedial (PubChem CID 142281007) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-(2-nitropropan-2-yl)butanedial.

Molecular Properties

Compound Name2-(2-nitropropan-2-yl)butanedial
PubChem CID142281007
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name2-(2-nitropropan-2-yl)butanedial
SMILESCC(C)(C(C=O)CC=O)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-7(2,8(11)12)6(5-10)3-4-9/h4-6H,3H2,1-2H3
InChIKeyTZRAGRSHUXJNFI-UHFFFAOYSA-N
XLogP0.45
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.45
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

4-Methyl-4-nitrovaleraldehyde
CID 12264009
4-Methyl-3-(nitromethyl)pentanal
CID 78137767
Methyl 2-nitroglutaraldehyde
CID 129803129
3-Methyl-3-nitropentanedial
CID 129813469
(3R)-4-methyl-3-(nitromethyl)pentanal
CID 164671863
2,4-Dimethyl-4-nitropentanal
CID 240407
(3S)-4-methyl-3-(nitromethyl)pentanal
CID 71623072
2-Methyl-3-(nitromethyl)pentanal
CID 141281330
Ethane;2-(2-nitropropan-2-yl)butanedial
CID 142281006
4-Methyl-4-nitrohexanal
CID 154218315
4-methyl-4-nitro(114C)pentanal
CID 10558760
2,2-Dideuterio-4-methyl-4-nitropentanal
CID 11240561

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitropropan-2-yl)butanedial?
The IUPAC name of 2-(2-nitropropan-2-yl)butanedial (CID 142281007) is 2-(2-nitropropan-2-yl)butanedial.
What is the SMILES notation for 2-(2-nitropropan-2-yl)butanedial?
The canonical SMILES for 2-(2-nitropropan-2-yl)butanedial is CC(C)(C(C=O)CC=O)[N+](=O)[O-].
What is the InChIKey of 2-(2-nitropropan-2-yl)butanedial?
The InChIKey is TZRAGRSHUXJNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-7(2,8(11)12)6(5-10)3-4-9/h4-6H,3H2,1-2H3.
What are the key properties of 2-(2-nitropropan-2-yl)butanedial?
2-(2-nitropropan-2-yl)butanedial has a molecular weight of 173.17 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitropropan-2-yl)butanedial is sourced from PubChem (CID 142281007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).