2-(2-methyl-2-nitropropyl)-3,4-dihydro-2H-naphthalen-1-one

C14H17NO3 — CID 12733661

IUPAC2-(2-methyl-2-nitropropyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)(CC1CCc2ccccc2C1=O)[N+](=O)[O-]
InChIInChI=1S/C14H17NO3/c1-14(2,15(17)18)9-11-8-7-10-5-3-4-6-12(10)13(11)16/h3-6,11H,7-9H2,1-2H3
InChIKeyWJQCLFMJFVGPCY-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.88
Rot. Bonds3

About 2-(2-methyl-2-nitropropyl)-3,4-dihydro-2H-naphthalen-1-one

2-(2-methyl-2-nitropropyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 12733661) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(2-methyl-2-nitropropyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-(2-methyl-2-nitropropyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID12733661
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-(2-methyl-2-nitropropyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)(CC1CCc2ccccc2C1=O)[N+](=O)[O-]
InChIInChI=1S/C14H17NO3/c1-14(2,15(17)18)9-11-8-7-10-5-3-4-6-12(10)13(11)16/h3-6,11H,7-9H2,1-2H3
InChIKeyWJQCLFMJFVGPCY-UHFFFAOYSA-N
XLogP2.88
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.88
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'}

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Related Compounds

2-(2-methyl-2-nitropropyl)-2,3-dihydroinden-1-one
CID 12733660
2-propyl-3,4-dihydro-2H-naphthalen-1-one
CID 10877906
2-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 14903548
(2R)-2-(2-methylpropyl)-3,4-dihydro-2H-naphthalen-1-one
CID 14921451
2-(cyclopropylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 79429212
2-(3-hydroxypropyl)-3,4-dihydro-2H-naphthalen-1-one
CID 79429583
(2S)-2-[(4-methoxyanilino)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 40603057
(2S)-2-[[methyl(prop-2-enyl)amino]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 125478186
2-[3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-naphthalen-1-one
CID 103410639
6-(2-cyclopropylethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 79429311
(2S)-2-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 57232456
3-[2-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)ethyl]piperidine-2,6-dione
CID 91165365

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-2-nitropropyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-(2-methyl-2-nitropropyl)-3,4-dihydro-2H-naphthalen-1-one (CID 12733661) is 2-(2-methyl-2-nitropropyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-(2-methyl-2-nitropropyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-(2-methyl-2-nitropropyl)-3,4-dihydro-2H-naphthalen-1-one is CC(C)(CC1CCc2ccccc2C1=O)[N+](=O)[O-].
What is the InChIKey of 2-(2-methyl-2-nitropropyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is WJQCLFMJFVGPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,15(17)18)9-11-8-7-10-5-3-4-6-12(10)13(11)16/h3-6,11H,7-9H2,1-2H3.
What are the key properties of 2-(2-methyl-2-nitropropyl)-3,4-dihydro-2H-naphthalen-1-one?
2-(2-methyl-2-nitropropyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 247.29 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-2-nitropropyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 12733661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).