diethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate

C15H18N4O6 — CID 139233653

IUPACdiethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate
SMILESCCOC(=O)CCC(C(=O)OCC)n1nnc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H18N4O6/c1-3-24-14(20)8-7-12(15(21)25-4-2)18-13-9-10(19(22)23)5-6-11(13)16-17-18/h5-6,9,12H,3-4,7-8H2,1-2H3
InChIKeyPNSLCLCTJJFAAQ-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.79
Rot. Bonds8

About diethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate

diethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate (PubChem CID 139233653) has the molecular formula C15H18N4O6 and a molecular weight of 350.33 g/mol. Its IUPAC name is diethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate.

Molecular Properties

Compound Namediethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate
PubChem CID139233653
Molecular FormulaC15H18N4O6
Molecular Weight350.33 g/mol
Exact Mass350.12
IUPAC Namediethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate
SMILESCCOC(=O)CCC(C(=O)OCC)n1nnc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H18N4O6/c1-3-24-14(20)8-7-12(15(21)25-4-2)18-13-9-10(19(22)23)5-6-11(13)16-17-18/h5-6,9,12H,3-4,7-8H2,1-2H3
InChIKeyPNSLCLCTJJFAAQ-UHFFFAOYSA-N
XLogP1.79
TPSA126.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

ethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate
CID 141237772
ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate
CID 6420649
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
methyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate
CID 10565708
6-nitro-1-propan-2-yloxybenzotriazole
CID 155766313
ethyl 2-fluoro-2-(6-nitroindazol-1-yl)acetate
CID 81296546
1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702423
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
ethyl 3-(5-nitroindol-1-yl)hexanoate
CID 67427314
ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-7-nitroquinoline-3-carboxylate
CID 167448709
1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate
CID 91718301
ethyl 5-amino-5-(3-nitrophenyl)pentanoate
CID 82367096

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate?
The IUPAC name of diethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate (CID 139233653) is diethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate.
What is the SMILES notation for diethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate?
The canonical SMILES for diethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate is CCOC(=O)CCC(C(=O)OCC)n1nnc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of diethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate?
The InChIKey is PNSLCLCTJJFAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O6/c1-3-24-14(20)8-7-12(15(21)25-4-2)18-13-9-10(19(22)23)5-6-11(13)16-17-18/h5-6,9,12H,3-4,7-8H2,1-2H3.
What are the key properties of diethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate?
diethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate has a molecular weight of 350.33 g/mol, XLogP of 1.79, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate is sourced from PubChem (CID 139233653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).