4-methyl-4-nitro(114C)pentanal

C6H11NO3 — CID 10558760

IUPAC4-methyl-4-nitro(114C)pentanal
SMILESCC(C)(CC[14CH]=O)[N+](=O)[O-]
InChIInChI=1S/C6H11NO3/c1-6(2,7(9)10)4-3-5-8/h5H,3-4H2,1-2H3/i5+2
InChIKeyYDVAFDALOGXWTO-RHRFEJLCSA-N
MW147.15 g/mol
LogP1.02
Rot. Bonds4

About 4-methyl-4-nitro(114C)pentanal

4-methyl-4-nitro(114C)pentanal (PubChem CID 10558760) has the molecular formula C6H11NO3 and a molecular weight of 147.15 g/mol. Its IUPAC name is 4-methyl-4-nitro(114C)pentanal.

Molecular Properties

Compound Name4-methyl-4-nitro(114C)pentanal
PubChem CID10558760
Molecular FormulaC6H11NO3
Molecular Weight147.15 g/mol
Exact Mass147.08
IUPAC Name4-methyl-4-nitro(114C)pentanal
SMILESCC(C)(CC[14CH]=O)[N+](=O)[O-]
InChIInChI=1S/C6H11NO3/c1-6(2,7(9)10)4-3-5-8/h5H,3-4H2,1-2H3/i5+2
InChIKeyYDVAFDALOGXWTO-RHRFEJLCSA-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 ≤ 500147.15
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 4-methyl-4-nitro(114C)pentanal?
The IUPAC name of 4-methyl-4-nitro(114C)pentanal (CID 10558760) is 4-methyl-4-nitro(114C)pentanal.
What is the SMILES notation for 4-methyl-4-nitro(114C)pentanal?
The canonical SMILES for 4-methyl-4-nitro(114C)pentanal is CC(C)(CC[14CH]=O)[N+](=O)[O-].
What is the InChIKey of 4-methyl-4-nitro(114C)pentanal?
The InChIKey is YDVAFDALOGXWTO-RHRFEJLCSA-N. The full InChI is InChI=1S/C6H11NO3/c1-6(2,7(9)10)4-3-5-8/h5H,3-4H2,1-2H3/i5+2.
What are the key properties of 4-methyl-4-nitro(114C)pentanal?
4-methyl-4-nitro(114C)pentanal has a molecular weight of 147.15 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 4-methyl-4-nitro(114C)pentanal is sourced from PubChem (CID 10558760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).