1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone

C8H8N2O4 — CID 171023178

IUPAC1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(N)c([N+](=O)[O-])c1O
InChIInChI=1S/C8H8N2O4/c1-4(11)5-2-3-6(9)7(8(5)12)10(13)14/h2-3,12H,9H2,1H3
InChIKeyXZHQYTJKHCNBFP-UHFFFAOYSA-N
MW196.16 g/mol
LogP1.09
Rot. Bonds2

About 1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone

1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone (PubChem CID 171023178) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone
PubChem CID171023178
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(N)c([N+](=O)[O-])c1O
InChIInChI=1S/C8H8N2O4/c1-4(11)5-2-3-6(9)7(8(5)12)10(13)14/h2-3,12H,9H2,1H3
InChIKeyXZHQYTJKHCNBFP-UHFFFAOYSA-N
XLogP1.09
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-2-hydroxy-3-nitrobenzoate
CID 23046698
1-(4-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 123295309
1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone
CID 89409027
1-(3-amino-4-chloro-2-nitrophenyl)ethanone
CID 13355782
1-[2-amino-4-(difluoromethyl)-3-nitrophenyl]ethanone
CID 170996768
1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone
CID 53435342
1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone
CID 171021470
1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone
CID 133063236
1-[3-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171027597
acetic acid;1-nitronaphthalen-2-amine
CID 22097140
3-acetyl-5-amino-2-nitrobenzonitrile
CID 171014060
1-(2-bromo-4-fluoro-3-nitrophenyl)ethanone
CID 119023442

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone?
The IUPAC name of 1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone (CID 171023178) is 1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone.
What is the SMILES notation for 1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone?
The canonical SMILES for 1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone is CC(=O)c1ccc(N)c([N+](=O)[O-])c1O.
What is the InChIKey of 1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone?
The InChIKey is XZHQYTJKHCNBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-4(11)5-2-3-6(9)7(8(5)12)10(13)14/h2-3,12H,9H2,1H3.
What are the key properties of 1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone?
1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone has a molecular weight of 196.16 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone is sourced from PubChem (CID 171023178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).