2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-one

C15H15NO3 — CID 10978106

IUPAC2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-one
SMILESCC(C)(C)C(=O)c1ccc2c([N+](=O)[O-])cccc2c1
InChIInChI=1S/C15H15NO3/c1-15(2,3)14(17)11-7-8-12-10(9-11)5-4-6-13(12)16(18)19/h4-9H,1-3H3
InChIKeyFWSXTBMDLZQIJC-UHFFFAOYSA-N
MW257.29 g/mol
LogP3.98
Rot. Bonds2

About 2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-one

2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-one (PubChem CID 10978106) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-one
PubChem CID10978106
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-one
SMILESCC(C)(C)C(=O)c1ccc2c([N+](=O)[O-])cccc2c1
InChIInChI=1S/C15H15NO3/c1-15(2,3)14(17)11-7-8-12-10(9-11)5-4-6-13(12)16(18)19/h4-9H,1-3H3
InChIKeyFWSXTBMDLZQIJC-UHFFFAOYSA-N
XLogP3.98
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-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

N-(5-nitronaphthalen-2-yl)acetamide
CID 825939
1-nitronaphthalene;hydrate
CID 174470741
2-methylisoquinolin-2-ium;2-methylisoquinolin-2-ium-5-sulfonic acid;2-methyl-5-nitroisoquinolin-2-ium
CID 158055867
N-(8-nitronaphthalen-2-yl)acetamide
CID 615480
formonitrile;1-nitronaphthalene
CID 174387830
2-hydroxy-2-methyl-1-(2-nitrophenyl)propan-1-one
CID 54210618
(5-nitronaphthalen-2-yl) sulfite
CID 174884263
1,1'-biphenyl;1-nitronaphthalene
CID 174805071
azanylidyneazanium;1-nitronaphthalene;chloride
CID 23454944
N-(5-nitroisoquinolin-3-yl)acetamide
CID 16749041
2-methoxy-5-nitro-3H-benzo[f]indole
CID 20665167
(8-nitronaphthalen-2-yl)boronic acid
CID 163207362

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-one (CID 10978106) is 2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-one is CC(C)(C)C(=O)c1ccc2c([N+](=O)[O-])cccc2c1.
What is the InChIKey of 2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-one?
The InChIKey is FWSXTBMDLZQIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-15(2,3)14(17)11-7-8-12-10(9-11)5-4-6-13(12)16(18)19/h4-9H,1-3H3.
What are the key properties of 2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-one?
2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-one has a molecular weight of 257.29 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-one is sourced from PubChem (CID 10978106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).