1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone

C12H9NO4 — CID 121011643

IUPAC1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2ccccc2c1O
InChIInChI=1S/C12H9NO4/c1-7(14)10-6-11(13(16)17)8-4-2-3-5-9(8)12(10)15/h2-6,15H,1H3
InChIKeyYMHREDGOYQKKFU-UHFFFAOYSA-N
MW231.21 g/mol
LogP2.66
Rot. Bonds2

About 1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone

1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone (PubChem CID 121011643) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone.

Molecular Properties

Compound Name1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone
PubChem CID121011643
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2ccccc2c1O
InChIInChI=1S/C12H9NO4/c1-7(14)10-6-11(13(16)17)8-4-2-3-5-9(8)12(10)15/h2-6,15H,1H3
InChIKeyYMHREDGOYQKKFU-UHFFFAOYSA-N
XLogP2.66
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-nitronaphthalene-1,2-diol
CID 54339442
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
1-(2-hydroxy-5-iodo-3-nitrophenyl)ethanone
CID 171026093
1-(2,4-dinitronaphthalen-1-yl)propan-2-one
CID 15546460
3-acetyl-4-hydroxynaphthalene-1-sulfonic acid
CID 121013601
4-bromo-2-nitronaphthalen-1-ol
CID 11572534
1-(2-hydroxy-5-nitro-3-phenylphenyl)ethanone
CID 11747254
1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone
CID 171021470
1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone
CID 131585352
1-(2-amino-4-hydroxy-5-nitrophenyl)ethanone
CID 131568255
1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone
CID 71375100
2,4-dinitronaphthalene-1-thiol
CID 163754778

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone?
The IUPAC name of 1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone (CID 121011643) is 1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone.
What is the SMILES notation for 1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone?
The canonical SMILES for 1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])c2ccccc2c1O.
What is the InChIKey of 1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone?
The InChIKey is YMHREDGOYQKKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c1-7(14)10-6-11(13(16)17)8-4-2-3-5-9(8)12(10)15/h2-6,15H,1H3.
What are the key properties of 1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone?
1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone has a molecular weight of 231.21 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone is sourced from PubChem (CID 121011643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).