sodium 4-acetyl-2-nitrophenolate

C8H6NNaO4 — CID 158587086

IUPACsodium 4-acetyl-2-nitrophenolate
SMILESCC(=O)c1ccc([O-])c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C8H7NO4.Na/c1-5(10)6-2-3-8(11)7(4-6)9(12)13;/h2-4,11H,1H3;/q;+1/p-1
InChIKeyHTYQVUAWTYSCJO-UHFFFAOYSA-M
MW203.13 g/mol
LogP-2.12
Rot. Bonds2

About sodium 4-acetyl-2-nitrophenolate

sodium 4-acetyl-2-nitrophenolate (PubChem CID 158587086) has the molecular formula C8H6NNaO4 and a molecular weight of 203.13 g/mol. Its IUPAC name is sodium 4-acetyl-2-nitrophenolate.

Molecular Properties

Compound Namesodium 4-acetyl-2-nitrophenolate
PubChem CID158587086
Molecular FormulaC8H6NNaO4
Molecular Weight203.13 g/mol
Exact Mass203.02
IUPAC Namesodium 4-acetyl-2-nitrophenolate
SMILESCC(=O)c1ccc([O-])c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C8H7NO4.Na/c1-5(10)6-2-3-8(11)7(4-6)9(12)13;/h2-4,11H,1H3;/q;+1/p-1
InChIKeyHTYQVUAWTYSCJO-UHFFFAOYSA-M
XLogP-2.12
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.13
LogP ≤ 5-2.12
H-Bond Donors ≤ 50
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

1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
sodium 4-methyl-2-nitrophenolate
CID 12989561
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
(4-acetyl-2-nitrophenyl)arsonamidic acid
CID 154217190
1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
CID 9279079
4-hydroxy-2-nitrophenolate
CID 36690956
4-methyl-2-nitrophenolate
CID 6989903
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
4-acetyl-2-iodophenolate
CID 154609369
3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile
CID 169484244
3-(4-acetyl-2-nitrophenyl)-2,3-dihydroxypropanamide
CID 171869098

Frequently Asked Questions

What is the IUPAC name of sodium 4-acetyl-2-nitrophenolate?
The IUPAC name of sodium 4-acetyl-2-nitrophenolate (CID 158587086) is sodium 4-acetyl-2-nitrophenolate.
What is the SMILES notation for sodium 4-acetyl-2-nitrophenolate?
The canonical SMILES for sodium 4-acetyl-2-nitrophenolate is CC(=O)c1ccc([O-])c([N+](=O)[O-])c1.[Na+].
What is the InChIKey of sodium 4-acetyl-2-nitrophenolate?
The InChIKey is HTYQVUAWTYSCJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7NO4.Na/c1-5(10)6-2-3-8(11)7(4-6)9(12)13;/h2-4,11H,1H3;/q;+1/p-1.
What are the key properties of sodium 4-acetyl-2-nitrophenolate?
sodium 4-acetyl-2-nitrophenolate has a molecular weight of 203.13 g/mol, XLogP of -2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-acetyl-2-nitrophenolate is sourced from PubChem (CID 158587086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).