6-nitro-1-phenyldodecan-5-one

C18H27NO3 — CID 46848520

IUPAC6-nitro-1-phenyldodecan-5-one
SMILESCCCCCCC(C(=O)CCCCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H27NO3/c1-2-3-4-8-14-17(19(21)22)18(20)15-10-9-13-16-11-6-5-7-12-16/h5-7,11-12,17H,2-4,8-10,13-15H2,1H3
InChIKeyVIUSOJIHLFMTSH-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.58
Rot. Bonds12

About 6-nitro-1-phenyldodecan-5-one

6-nitro-1-phenyldodecan-5-one (PubChem CID 46848520) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 6-nitro-1-phenyldodecan-5-one.

Molecular Properties

Compound Name6-nitro-1-phenyldodecan-5-one
PubChem CID46848520
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name6-nitro-1-phenyldodecan-5-one
SMILESCCCCCCC(C(=O)CCCCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H27NO3/c1-2-3-4-8-14-17(19(21)22)18(20)15-10-9-13-16-11-6-5-7-12-16/h5-7,11-12,17H,2-4,8-10,13-15H2,1H3
InChIKeyVIUSOJIHLFMTSH-UHFFFAOYSA-N
XLogP4.58
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-nitro-1-phenyldodecan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-nitrooctadecan-9-one
CID 174715744
5-nitro-1-phenylheptan-4-one
CID 46848176
azanium 5-nitrododecan-4-one
CID 21447408
(3S)-3-methyl-1-phenylpentadecan-4-one
CID 158218990
(3S)-3-methyl-1-phenyltridecan-4-one
CID 157198847
3-hydroxy-1-phenylnonan-4-one
CID 135039078
carbonic acid;pentylbenzene
CID 157127683
hexylbenzene;hydrogen peroxide
CID 90001206
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
2-methyl-9-phenylnonan-3-one
CID 58366233
barium(2+);hydride;4-nitrodecan-5-one
CID 173462508
(4S)-4-methyl-1-phenyldecan-3-one
CID 134925721

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-phenyldodecan-5-one?
The IUPAC name of 6-nitro-1-phenyldodecan-5-one (CID 46848520) is 6-nitro-1-phenyldodecan-5-one.
What is the SMILES notation for 6-nitro-1-phenyldodecan-5-one?
The canonical SMILES for 6-nitro-1-phenyldodecan-5-one is CCCCCCC(C(=O)CCCCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 6-nitro-1-phenyldodecan-5-one?
The InChIKey is VIUSOJIHLFMTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-2-3-4-8-14-17(19(21)22)18(20)15-10-9-13-16-11-6-5-7-12-16/h5-7,11-12,17H,2-4,8-10,13-15H2,1H3.
What are the key properties of 6-nitro-1-phenyldodecan-5-one?
6-nitro-1-phenyldodecan-5-one has a molecular weight of 305.42 g/mol, XLogP of 4.58, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-phenyldodecan-5-one is sourced from PubChem (CID 46848520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).