1-(4-nitrophenyl)octane-1,3-dione

C14H17NO4 — CID 43321168

IUPAC1-(4-nitrophenyl)octane-1,3-dione
SMILESCCCCCC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO4/c1-2-3-4-5-13(16)10-14(17)11-6-8-12(9-7-11)15(18)19/h6-9H,2-5,10H2,1H3
InChIKeyVESPYLHSVPADTI-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.32
Rot. Bonds8

About 1-(4-nitrophenyl)octane-1,3-dione

1-(4-nitrophenyl)octane-1,3-dione (PubChem CID 43321168) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-(4-nitrophenyl)octane-1,3-dione.

Molecular Properties

Compound Name1-(4-nitrophenyl)octane-1,3-dione
PubChem CID43321168
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-(4-nitrophenyl)octane-1,3-dione
SMILESCCCCCC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO4/c1-2-3-4-5-13(16)10-14(17)11-6-8-12(9-7-11)15(18)19/h6-9H,2-5,10H2,1H3
InChIKeyVESPYLHSVPADTI-UHFFFAOYSA-N
XLogP3.32
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione
CID 101015760
4-nitro-N-octadecanoylbenzamide
CID 102032095
1-(4-nitrophenyl)-2-pentylsulfanylethanone
CID 107752457
8-[C-butyl-N-(4-nitrophenoxy)carbonimidoyl]-1,9-bis(4-hydroxyphenyl)nonane-1,3,9-trione
CID 87139416
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
(4-nitrophenyl)-phenylmethanone;tetradecanoic acid
CID 174904568
(3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one
CID 70960327
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
CID 11065204
S-pentyl 4-nitrobenzenecarbothioate
CID 102257734
2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one
CID 142732756
5-(2-bromophenyl)-1-(4-nitrophenyl)pentane-1,3-dione
CID 56933864

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)octane-1,3-dione?
The IUPAC name of 1-(4-nitrophenyl)octane-1,3-dione (CID 43321168) is 1-(4-nitrophenyl)octane-1,3-dione.
What is the SMILES notation for 1-(4-nitrophenyl)octane-1,3-dione?
The canonical SMILES for 1-(4-nitrophenyl)octane-1,3-dione is CCCCCC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)octane-1,3-dione?
The InChIKey is VESPYLHSVPADTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-2-3-4-5-13(16)10-14(17)11-6-8-12(9-7-11)15(18)19/h6-9H,2-5,10H2,1H3.
What are the key properties of 1-(4-nitrophenyl)octane-1,3-dione?
1-(4-nitrophenyl)octane-1,3-dione has a molecular weight of 263.29 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)octane-1,3-dione is sourced from PubChem (CID 43321168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).