4-nitroso-6-oxo-6-phenylhexanal

C12H13NO3 — CID 175096375

IUPAC4-nitroso-6-oxo-6-phenylhexanal
SMILESO=CCCC(CC(=O)c1ccccc1)N=O
InChIInChI=1S/C12H13NO3/c14-8-4-7-11(13-16)9-12(15)10-5-2-1-3-6-10/h1-3,5-6,8,11H,4,7,9H2
InChIKeyKQHHCPXKXIUGDZ-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.37
Rot. Bonds7

About 4-nitroso-6-oxo-6-phenylhexanal

4-nitroso-6-oxo-6-phenylhexanal (PubChem CID 175096375) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-nitroso-6-oxo-6-phenylhexanal.

Molecular Properties

Compound Name4-nitroso-6-oxo-6-phenylhexanal
PubChem CID175096375
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name4-nitroso-6-oxo-6-phenylhexanal
SMILESO=CCCC(CC(=O)c1ccccc1)N=O
InChIInChI=1S/C12H13NO3/c14-8-4-7-11(13-16)9-12(15)10-5-2-1-3-6-10/h1-3,5-6,8,11H,4,7,9H2
InChIKeyKQHHCPXKXIUGDZ-UHFFFAOYSA-N
XLogP2.37
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
sodium;hydride;3-oxo-3-phenylpropanal
CID 173206962
(3R,5S)-3,5-dihydroxy-1,7-diphenylheptane-1,7-dione
CID 57327357
2-(benzhydrylideneamino)-5-oxopentanenitrile
CID 71319783
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
2-methyl-6-oxo-6-phenylhexanal
CID 57034938
(3R)-4,4,5,5,5-pentafluoro-3-hydroxy-1-phenylpentan-1-one
CID 53255086
5-oxo-2-phenylpentanamide
CID 154070260
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
4-bromo-3-hydroxy-1-phenylbutan-1-one
CID 13032297
3,3-bis(methylamino)-1-phenylpropan-1-one
CID 175140827

Frequently Asked Questions

What is the IUPAC name of 4-nitroso-6-oxo-6-phenylhexanal?
The IUPAC name of 4-nitroso-6-oxo-6-phenylhexanal (CID 175096375) is 4-nitroso-6-oxo-6-phenylhexanal.
What is the SMILES notation for 4-nitroso-6-oxo-6-phenylhexanal?
The canonical SMILES for 4-nitroso-6-oxo-6-phenylhexanal is O=CCCC(CC(=O)c1ccccc1)N=O.
What is the InChIKey of 4-nitroso-6-oxo-6-phenylhexanal?
The InChIKey is KQHHCPXKXIUGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-8-4-7-11(13-16)9-12(15)10-5-2-1-3-6-10/h1-3,5-6,8,11H,4,7,9H2.
What are the key properties of 4-nitroso-6-oxo-6-phenylhexanal?
4-nitroso-6-oxo-6-phenylhexanal has a molecular weight of 219.24 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitroso-6-oxo-6-phenylhexanal is sourced from PubChem (CID 175096375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).