1-(1-nitronaphthalen-2-yl)ethanone

C12H9NO3 — CID 167328369

IUPAC1-(1-nitronaphthalen-2-yl)ethanone
SMILESCC(=O)c1ccc2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C12H9NO3/c1-8(14)10-7-6-9-4-2-3-5-11(9)12(10)13(15)16/h2-7H,1H3
InChIKeyJQEWPWZQUWWVKP-UHFFFAOYSA-N
MW215.21 g/mol
LogP2.95
Rot. Bonds2

About 1-(1-nitronaphthalen-2-yl)ethanone

1-(1-nitronaphthalen-2-yl)ethanone (PubChem CID 167328369) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 1-(1-nitronaphthalen-2-yl)ethanone.

Molecular Properties

Compound Name1-(1-nitronaphthalen-2-yl)ethanone
PubChem CID167328369
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name1-(1-nitronaphthalen-2-yl)ethanone
SMILESCC(=O)c1ccc2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C12H9NO3/c1-8(14)10-7-6-9-4-2-3-5-11(9)12(10)13(15)16/h2-7H,1H3
InChIKeyJQEWPWZQUWWVKP-UHFFFAOYSA-N
XLogP2.95
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 52.95
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

acetic acid;1-nitronaphthalen-2-amine
CID 22097140
1-(1-hydroxynaphthalen-2-yl)ethanone;vanadium
CID 174557605
N,N-dimethyl-1-nitronaphthalen-2-amine
CID 154584370
2-methylsulfanyl-1-nitronaphthalene
CID 13221798
1-(1-hydroxynaphthalen-2-yl)ethanone;vanadium;trichloride
CID 174494917
1-nitro-2-propylnaphthalene
CID 19077753
2-(1-nitronaphthalen-2-yl)ethanol
CID 121008268
2-(2-acetylnaphthalen-1-yl)acetic acid
CID 69135276
1-(2-nitro-3-phenylphenyl)ethanone
CID 67871724
2-(1-nitronaphthalen-2-yl)sulfonylacetic acid
CID 13221796
O-(2-nitronaphthalen-1-yl) ethanethioate
CID 57090409
naphthalen-1-yl-(2-nitrophenyl)methanone
CID 22366378

Frequently Asked Questions

What is the IUPAC name of 1-(1-nitronaphthalen-2-yl)ethanone?
The IUPAC name of 1-(1-nitronaphthalen-2-yl)ethanone (CID 167328369) is 1-(1-nitronaphthalen-2-yl)ethanone.
What is the SMILES notation for 1-(1-nitronaphthalen-2-yl)ethanone?
The canonical SMILES for 1-(1-nitronaphthalen-2-yl)ethanone is CC(=O)c1ccc2ccccc2c1[N+](=O)[O-].
What is the InChIKey of 1-(1-nitronaphthalen-2-yl)ethanone?
The InChIKey is JQEWPWZQUWWVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c1-8(14)10-7-6-9-4-2-3-5-11(9)12(10)13(15)16/h2-7H,1H3.
What are the key properties of 1-(1-nitronaphthalen-2-yl)ethanone?
1-(1-nitronaphthalen-2-yl)ethanone has a molecular weight of 215.21 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-nitronaphthalen-2-yl)ethanone is sourced from PubChem (CID 167328369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).