2,2-dideuterio-4-methyl-4-nitropentanal

C6H11NO3 — CID 11240561

IUPAC2,2-dideuterio-4-methyl-4-nitropentanal
SMILES[2H]C([2H])(C=O)CC(C)(C)[N+](=O)[O-]
InChIInChI=1S/C6H11NO3/c1-6(2,7(9)10)4-3-5-8/h5H,3-4H2,1-2H3/i3D2
InChIKeyYDVAFDALOGXWTO-SMZGMGDZSA-N
MW147.17 g/mol
LogP1.02
Rot. Bonds4

About 2,2-dideuterio-4-methyl-4-nitropentanal

2,2-dideuterio-4-methyl-4-nitropentanal (PubChem CID 11240561) has the molecular formula C6H11NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is 2,2-dideuterio-4-methyl-4-nitropentanal.

Molecular Properties

Compound Name2,2-dideuterio-4-methyl-4-nitropentanal
PubChem CID11240561
Molecular FormulaC6H11NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name2,2-dideuterio-4-methyl-4-nitropentanal
SMILES[2H]C([2H])(C=O)CC(C)(C)[N+](=O)[O-]
InChIInChI=1S/C6H11NO3/c1-6(2,7(9)10)4-3-5-8/h5H,3-4H2,1-2H3/i3D2
InChIKeyYDVAFDALOGXWTO-SMZGMGDZSA-N
XLogP1.02
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 51.02
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-Nitro-4-propylheptanal
CID 44460644
4-(Trifluoromethyl)-4-nitropentanal
CID 14419800
3-Methyl-3-nitrobutanal
CID 12836244
Methyl 2-nitroglutaraldehyde
CID 129803129
4-Methyl-4-nitroso-pentanal
CID 166451382
2,4-Dimethyl-4-nitropentanal
CID 240407
2-Methyl-4-nitropentanal
CID 13573599
2-Bromo-4-methyl4-nitropentanal
CID 22038558
2-Ethyl-2-nitrobutanal
CID 88653522
2-[1-(2-Nitropropan-2-yl)cyclopropyl]acetaldehyde
CID 143785382
4-Methyl-4-nitrohexanal
CID 154218315

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-4-methyl-4-nitropentanal?
The IUPAC name of 2,2-dideuterio-4-methyl-4-nitropentanal (CID 11240561) is 2,2-dideuterio-4-methyl-4-nitropentanal.
What is the SMILES notation for 2,2-dideuterio-4-methyl-4-nitropentanal?
The canonical SMILES for 2,2-dideuterio-4-methyl-4-nitropentanal is [2H]C([2H])(C=O)CC(C)(C)[N+](=O)[O-].
What is the InChIKey of 2,2-dideuterio-4-methyl-4-nitropentanal?
The InChIKey is YDVAFDALOGXWTO-SMZGMGDZSA-N. The full InChI is InChI=1S/C6H11NO3/c1-6(2,7(9)10)4-3-5-8/h5H,3-4H2,1-2H3/i3D2.
What are the key properties of 2,2-dideuterio-4-methyl-4-nitropentanal?
2,2-dideuterio-4-methyl-4-nitropentanal has a molecular weight of 147.17 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-4-methyl-4-nitropentanal is sourced from PubChem (CID 11240561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).