2-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one

C17H15NO3 — CID 14903548

IUPAC2-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccccc2CCC1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO3/c19-17-14(8-7-13-3-1-2-4-16(13)17)11-12-5-9-15(10-6-12)18(20)21/h1-6,9-10,14H,7-8,11H2
InChIKeyWGJPIIVKXUVGJL-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.58
Rot. Bonds3

About 2-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one

2-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 14903548) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID14903548
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccccc2CCC1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO3/c19-17-14(8-7-13-3-1-2-4-16(13)17)11-12-5-9-15(10-6-12)18(20)21/h1-6,9-10,14H,7-8,11H2
InChIKeyWGJPIIVKXUVGJL-UHFFFAOYSA-N
XLogP3.58
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.58
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-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 63399483
2-(2-methyl-2-nitropropyl)-3,4-dihydro-2H-naphthalen-1-one
CID 12733661
2-benzyl-2-deuterio-3,4-dihydronaphthalen-1-one
CID 11107385
2-(cyclopropylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 79429212
2-propyl-3,4-dihydro-2H-naphthalen-1-one
CID 10877906
1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene
CID 54399752
2-[(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 107307030
6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 63399294
6-hydroxy-2-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 11427427
(2R)-2-(2-methylpropyl)-3,4-dihydro-2H-naphthalen-1-one
CID 14921451
6-hydroxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 11623142
2-[(2-phenylethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 10062167

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one (CID 14903548) is 2-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one is O=C1c2ccccc2CCC1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is WGJPIIVKXUVGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c19-17-14(8-7-13-3-1-2-4-16(13)17)11-12-5-9-15(10-6-12)18(20)21/h1-6,9-10,14H,7-8,11H2.
What are the key properties of 2-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
2-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 281.31 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 14903548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).