2-ethyl-3-nitrobenzoate

C9H8NO4- — CID 21114937

IUPAC2-ethyl-3-nitrobenzoate
SMILESCCc1c(C(=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO4/c1-2-6-7(9(11)12)4-3-5-8(6)10(13)14/h3-5H,2H2,1H3,(H,11,12)/p-1
InChIKeyRJXOZCVOVYZPMV-UHFFFAOYSA-M
MW194.17 g/mol
LogP0.52
Rot. Bonds3

About 2-ethyl-3-nitrobenzoate

2-ethyl-3-nitrobenzoate (PubChem CID 21114937) has the molecular formula C9H8NO4- and a molecular weight of 194.17 g/mol. Its IUPAC name is 2-ethyl-3-nitrobenzoate.

Molecular Properties

Compound Name2-ethyl-3-nitrobenzoate
PubChem CID21114937
Molecular FormulaC9H8NO4-
Molecular Weight194.17 g/mol
Exact Mass194.05
IUPAC Name2-ethyl-3-nitrobenzoate
SMILESCCc1c(C(=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO4/c1-2-6-7(9(11)12)4-3-5-8(6)10(13)14/h3-5H,2H2,1H3,(H,11,12)/p-1
InChIKeyRJXOZCVOVYZPMV-UHFFFAOYSA-M
XLogP0.52
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 50.52
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

2-ethyl-3-nitrophenol
CID 59302303
2-ethyl-3,5-dinitrobenzoate
CID 23147658
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
3-bromo-2-ethylbenzoate
CID 86307338
bis(2,3-dinitrobenzoate);nickel(2+)
CID 175806304
(2-ethyl-3-nitrobenzoyl) 2-chloropyridine-3-carboxylate
CID 174991770
2-dodecyl-3-nitrobenzamide
CID 151255617
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
2-nitrobenzene-1,3-dicarboxylate
CID 19386615
azanium 2-carbamoyl-3-nitrobenzoate
CID 22626949
2-ethyl-1-nitro-3-(trifluoromethyl)benzene
CID 121426134
N-(2-ethyl-3-nitrophenyl)-2,2,2-trifluoroacetamide
CID 141000827

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-nitrobenzoate?
The IUPAC name of 2-ethyl-3-nitrobenzoate (CID 21114937) is 2-ethyl-3-nitrobenzoate.
What is the SMILES notation for 2-ethyl-3-nitrobenzoate?
The canonical SMILES for 2-ethyl-3-nitrobenzoate is CCc1c(C(=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-3-nitrobenzoate?
The InChIKey is RJXOZCVOVYZPMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9NO4/c1-2-6-7(9(11)12)4-3-5-8(6)10(13)14/h3-5H,2H2,1H3,(H,11,12)/p-1.
What are the key properties of 2-ethyl-3-nitrobenzoate?
2-ethyl-3-nitrobenzoate has a molecular weight of 194.17 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-nitrobenzoate is sourced from PubChem (CID 21114937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).