4-methyl-4-nitro-5-oxo-5-phenylpentanal

C12H13NO4 — CID 13130348

IUPAC4-methyl-4-nitro-5-oxo-5-phenylpentanal
SMILESCC(CCC=O)(C(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-12(13(16)17,8-5-9-14)11(15)10-6-3-2-4-7-10/h2-4,6-7,9H,5,8H2,1H3
InChIKeyKBTUTZVUIYMJGT-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.88
Rot. Bonds6

About 4-methyl-4-nitro-5-oxo-5-phenylpentanal

4-methyl-4-nitro-5-oxo-5-phenylpentanal (PubChem CID 13130348) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-methyl-4-nitro-5-oxo-5-phenylpentanal.

Molecular Properties

Compound Name4-methyl-4-nitro-5-oxo-5-phenylpentanal
PubChem CID13130348
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name4-methyl-4-nitro-5-oxo-5-phenylpentanal
SMILESCC(CCC=O)(C(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-12(13(16)17,8-5-9-14)11(15)10-6-3-2-4-7-10/h2-4,6-7,9H,5,8H2,1H3
InChIKeyKBTUTZVUIYMJGT-UHFFFAOYSA-N
XLogP1.88
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.88
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

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CID 174848999
sodium;benzoic acid;nitrate
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(2-nitrophenyl)-phenylmethanone;pentanal
CID 174293543
(Z)-(3-ethoxy-2-methyl-1-oxo-1-phenylpropan-2-yl)-methoxyimino-oxidoazanium
CID 177407334
2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one
CID 11087201
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate
CID 102392018
hexanal;(2-nitrophenyl)-phenylmethanone
CID 174285873
2-nitro-1-phenyl-2-piperidin-3-ylpropan-1-one
CID 150645401
2,2-dimethyl-1-phenylbut-3-en-1-one
CID 569795
(3S)-3-methyl-4-nitro-3-phenylbutanal
CID 121218200

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-nitro-5-oxo-5-phenylpentanal?
The IUPAC name of 4-methyl-4-nitro-5-oxo-5-phenylpentanal (CID 13130348) is 4-methyl-4-nitro-5-oxo-5-phenylpentanal.
What is the SMILES notation for 4-methyl-4-nitro-5-oxo-5-phenylpentanal?
The canonical SMILES for 4-methyl-4-nitro-5-oxo-5-phenylpentanal is CC(CCC=O)(C(=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 4-methyl-4-nitro-5-oxo-5-phenylpentanal?
The InChIKey is KBTUTZVUIYMJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-12(13(16)17,8-5-9-14)11(15)10-6-3-2-4-7-10/h2-4,6-7,9H,5,8H2,1H3.
What are the key properties of 4-methyl-4-nitro-5-oxo-5-phenylpentanal?
4-methyl-4-nitro-5-oxo-5-phenylpentanal has a molecular weight of 235.24 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-nitro-5-oxo-5-phenylpentanal is sourced from PubChem (CID 13130348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).