2-ethyl-3,5-dinitrobenzoate

C9H7N2O6- — CID 23147658

IUPAC2-ethyl-3,5-dinitrobenzoate
SMILESCCc1c(C(=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O6/c1-2-6-7(9(12)13)3-5(10(14)15)4-8(6)11(16)17/h3-4H,2H2,1H3,(H,12,13)/p-1
InChIKeyIMVBFASWKZUFQC-UHFFFAOYSA-M
MW239.16 g/mol
LogP0.43
Rot. Bonds4

About 2-ethyl-3,5-dinitrobenzoate

2-ethyl-3,5-dinitrobenzoate (PubChem CID 23147658) has the molecular formula C9H7N2O6- and a molecular weight of 239.16 g/mol. Its IUPAC name is 2-ethyl-3,5-dinitrobenzoate.

Molecular Properties

Compound Name2-ethyl-3,5-dinitrobenzoate
PubChem CID23147658
Molecular FormulaC9H7N2O6-
Molecular Weight239.16 g/mol
Exact Mass239.03
IUPAC Name2-ethyl-3,5-dinitrobenzoate
SMILESCCc1c(C(=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O6/c1-2-6-7(9(12)13)3-5(10(14)15)4-8(6)11(16)17/h3-4H,2H2,1H3,(H,12,13)/p-1
InChIKeyIMVBFASWKZUFQC-UHFFFAOYSA-M
XLogP0.43
TPSA126.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.16
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

S-ethyl 2-ethyl-3,5-dinitrobenzenecarbothioate
CID 57138084
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
2-ethyl-3-nitrobenzoate
CID 21114937
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol
CID 19795399
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,5-dinitrobenzoate?
The IUPAC name of 2-ethyl-3,5-dinitrobenzoate (CID 23147658) is 2-ethyl-3,5-dinitrobenzoate.
What is the SMILES notation for 2-ethyl-3,5-dinitrobenzoate?
The canonical SMILES for 2-ethyl-3,5-dinitrobenzoate is CCc1c(C(=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-3,5-dinitrobenzoate?
The InChIKey is IMVBFASWKZUFQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8N2O6/c1-2-6-7(9(12)13)3-5(10(14)15)4-8(6)11(16)17/h3-4H,2H2,1H3,(H,12,13)/p-1.
What are the key properties of 2-ethyl-3,5-dinitrobenzoate?
2-ethyl-3,5-dinitrobenzoate has a molecular weight of 239.16 g/mol, XLogP of 0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,5-dinitrobenzoate is sourced from PubChem (CID 23147658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).