9-methyl-7-(2-nitrophenyl)oxonane-2,6-dione

C15H17NO5 — CID 177432190

IUPAC9-methyl-7-(2-nitrophenyl)oxonane-2,6-dione
SMILESCC1CC(c2ccccc2[N+](=O)[O-])C(=O)CCCC(=O)O1
InChIInChI=1S/C15H17NO5/c1-10-9-12(14(17)7-4-8-15(18)21-10)11-5-2-3-6-13(11)16(19)20/h2-3,5-6,10,12H,4,7-9H2,1H3
InChIKeyPVDHTGCWWUWCRE-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.75
Rot. Bonds2

About 9-methyl-7-(2-nitrophenyl)oxonane-2,6-dione

9-methyl-7-(2-nitrophenyl)oxonane-2,6-dione (PubChem CID 177432190) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 9-methyl-7-(2-nitrophenyl)oxonane-2,6-dione.

Molecular Properties

Compound Name9-methyl-7-(2-nitrophenyl)oxonane-2,6-dione
PubChem CID177432190
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name9-methyl-7-(2-nitrophenyl)oxonane-2,6-dione
SMILESCC1CC(c2ccccc2[N+](=O)[O-])C(=O)CCCC(=O)O1
InChIInChI=1S/C15H17NO5/c1-10-9-12(14(17)7-4-8-15(18)21-10)11-5-2-3-6-13(11)16(19)20/h2-3,5-6,10,12H,4,7-9H2,1H3
InChIKeyPVDHTGCWWUWCRE-UHFFFAOYSA-N
XLogP2.75
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-nitrophenyl)-1,3-dioxane-4,6-dione
CID 166773370
2-(2-nitrophenyl)cyclohexan-1-ol
CID 82242231
(1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one
CID 10513686
(4S)-4-(2-nitrophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171183708
4-fluoro-2-(2-nitrophenyl)oxane
CID 153397321
5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 829298
5-(2-nitrophenyl)-1,3-oxazolidine-2,4-dione;hydrochloride
CID 162329662
2,2-dimethyl-3-(2-nitrophenyl)cyclobutan-1-amine
CID 81414944
methyl 6-methyl-2,4-bis(2-nitrophenyl)-1,2,3,4-tetrahydropyridine-5-carboxylate
CID 14833444
methyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid
CID 129068463
(4S)-4-(2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydropyran-5-carbonitrile
CID 122389105
N-(2-chloroethyl)-2-(2-nitrophenyl)-1,3-dioxolan-4-imine
CID 90874492

Frequently Asked Questions

What is the IUPAC name of 9-methyl-7-(2-nitrophenyl)oxonane-2,6-dione?
The IUPAC name of 9-methyl-7-(2-nitrophenyl)oxonane-2,6-dione (CID 177432190) is 9-methyl-7-(2-nitrophenyl)oxonane-2,6-dione.
What is the SMILES notation for 9-methyl-7-(2-nitrophenyl)oxonane-2,6-dione?
The canonical SMILES for 9-methyl-7-(2-nitrophenyl)oxonane-2,6-dione is CC1CC(c2ccccc2[N+](=O)[O-])C(=O)CCCC(=O)O1.
What is the InChIKey of 9-methyl-7-(2-nitrophenyl)oxonane-2,6-dione?
The InChIKey is PVDHTGCWWUWCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-10-9-12(14(17)7-4-8-15(18)21-10)11-5-2-3-6-13(11)16(19)20/h2-3,5-6,10,12H,4,7-9H2,1H3.
What are the key properties of 9-methyl-7-(2-nitrophenyl)oxonane-2,6-dione?
9-methyl-7-(2-nitrophenyl)oxonane-2,6-dione has a molecular weight of 291.30 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-7-(2-nitrophenyl)oxonane-2,6-dione is sourced from PubChem (CID 177432190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).