ethyl 3-[(E)-2-dimethylarsanylethenyl]-2,6-dinitrobenzoate

C13H15AsN2O6 — CID 87843797

IUPACethyl 3-[(E)-2-dimethylarsanylethenyl]-2,6-dinitrobenzoate
SMILESCCOC(=O)c1c([N+](=O)[O-])ccc(/C=C/[As](C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H15AsN2O6/c1-4-22-13(17)11-10(15(18)19)6-5-9(7-8-14(2)3)12(11)16(20)21/h5-8H,4H2,1-3H3/b8-7+
InChIKeyHFGPMWOFPOLGCM-BQYQJAHWSA-N
MW370.19 g/mol
LogP2.99
Rot. Bonds6

About ethyl 3-[(E)-2-dimethylarsanylethenyl]-2,6-dinitrobenzoate

ethyl 3-[(E)-2-dimethylarsanylethenyl]-2,6-dinitrobenzoate (PubChem CID 87843797) has the molecular formula C13H15AsN2O6 and a molecular weight of 370.19 g/mol. Its IUPAC name is ethyl 3-[(E)-2-dimethylarsanylethenyl]-2,6-dinitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(E)-2-dimethylarsanylethenyl]-2,6-dinitrobenzoate
PubChem CID87843797
Molecular FormulaC13H15AsN2O6
Molecular Weight370.19 g/mol
Exact Mass370.01
IUPAC Nameethyl 3-[(E)-2-dimethylarsanylethenyl]-2,6-dinitrobenzoate
SMILESCCOC(=O)c1c([N+](=O)[O-])ccc(/C=C/[As](C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H15AsN2O6/c1-4-22-13(17)11-10(15(18)19)6-5-9(7-8-14(2)3)12(11)16(20)21/h5-8H,4H2,1-3H3/b8-7+
InChIKeyHFGPMWOFPOLGCM-BQYQJAHWSA-N
XLogP2.99
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

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CID 72742113
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ethyl 2-cyano-3-iodo-6-nitrobenzoate
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ethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate
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CID 70200367
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
propyl 2-methyl-6-nitrobenzoate
CID 43416519
ethyl 4-chloro-2-formyl-6-nitrobenzoate
CID 171006114
ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate
CID 11564738
ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 169484305

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-2-dimethylarsanylethenyl]-2,6-dinitrobenzoate?
The IUPAC name of ethyl 3-[(E)-2-dimethylarsanylethenyl]-2,6-dinitrobenzoate (CID 87843797) is ethyl 3-[(E)-2-dimethylarsanylethenyl]-2,6-dinitrobenzoate.
What is the SMILES notation for ethyl 3-[(E)-2-dimethylarsanylethenyl]-2,6-dinitrobenzoate?
The canonical SMILES for ethyl 3-[(E)-2-dimethylarsanylethenyl]-2,6-dinitrobenzoate is CCOC(=O)c1c([N+](=O)[O-])ccc(/C=C/[As](C)C)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[(E)-2-dimethylarsanylethenyl]-2,6-dinitrobenzoate?
The InChIKey is HFGPMWOFPOLGCM-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H15AsN2O6/c1-4-22-13(17)11-10(15(18)19)6-5-9(7-8-14(2)3)12(11)16(20)21/h5-8H,4H2,1-3H3/b8-7+.
What are the key properties of ethyl 3-[(E)-2-dimethylarsanylethenyl]-2,6-dinitrobenzoate?
ethyl 3-[(E)-2-dimethylarsanylethenyl]-2,6-dinitrobenzoate has a molecular weight of 370.19 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-2-dimethylarsanylethenyl]-2,6-dinitrobenzoate is sourced from PubChem (CID 87843797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).