2-(3-nitro-4-oxidophenyl)acetate

C8H5NO5-2 — CID 7058138

IUPAC2-(3-nitro-4-oxidophenyl)acetate
SMILESO=C([O-])Cc1ccc([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)/p-2
InChIKeyQBHBHOSRLDPIHG-UHFFFAOYSA-L
MW195.13 g/mol
LogP-1.04
Rot. Bonds3

About 2-(3-nitro-4-oxidophenyl)acetate

2-(3-nitro-4-oxidophenyl)acetate (PubChem CID 7058138) has the molecular formula C8H5NO5-2 and a molecular weight of 195.13 g/mol. Its IUPAC name is 2-(3-nitro-4-oxidophenyl)acetate.

Molecular Properties

Compound Name2-(3-nitro-4-oxidophenyl)acetate
PubChem CID7058138
Molecular FormulaC8H5NO5-2
Molecular Weight195.13 g/mol
Exact Mass195.02
IUPAC Name2-(3-nitro-4-oxidophenyl)acetate
SMILESO=C([O-])Cc1ccc([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)/p-2
InChIKeyQBHBHOSRLDPIHG-UHFFFAOYSA-L
XLogP-1.04
TPSA106.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.13
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-azaniumylethyl)-2-nitrophenolate
CID 70680331
4-hydroxy-2-nitrophenolate
CID 36690956
potassium 2-(4-nitrophenyl)acetate
CID 15261201
4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate
CID 4067595
2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate
CID 44558895
sodium 2-(3-nitrophenyl)acetate
CID 20571503
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
sodium 4-acetyl-2-nitrophenolate
CID 158587086
4-methyl-2-nitrophenolate
CID 6989903
1-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)propan-2-one
CID 165048389
2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid
CID 70701202
sodium 4-methyl-2-nitrophenolate
CID 12989561

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-4-oxidophenyl)acetate?
The IUPAC name of 2-(3-nitro-4-oxidophenyl)acetate (CID 7058138) is 2-(3-nitro-4-oxidophenyl)acetate.
What is the SMILES notation for 2-(3-nitro-4-oxidophenyl)acetate?
The canonical SMILES for 2-(3-nitro-4-oxidophenyl)acetate is O=C([O-])Cc1ccc([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitro-4-oxidophenyl)acetate?
The InChIKey is QBHBHOSRLDPIHG-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)/p-2.
What are the key properties of 2-(3-nitro-4-oxidophenyl)acetate?
2-(3-nitro-4-oxidophenyl)acetate has a molecular weight of 195.13 g/mol, XLogP of -1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-4-oxidophenyl)acetate is sourced from PubChem (CID 7058138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).