ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate

C15H12N4O4 — CID 37158614

IUPACethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(-n2nnc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O4/c1-2-23-15(20)10-7-8-13(14(9-10)19(21)22)18-12-6-4-3-5-11(12)16-17-18/h3-9H,2H2,1H3
InChIKeyKDHRTMNNEZZCLO-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.51
Rot. Bonds4

About ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate

ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate (PubChem CID 37158614) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate
PubChem CID37158614
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Nameethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(-n2nnc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O4/c1-2-23-15(20)10-7-8-13(14(9-10)19(21)22)18-12-6-4-3-5-11(12)16-17-18/h3-9H,2H2,1H3
InChIKeyKDHRTMNNEZZCLO-UHFFFAOYSA-N
XLogP2.51
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 2-amino-3-(benzotriazol-1-yl)benzoate
CID 115546749
ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate
CID 100804415
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893
2-(benzotriazol-1-yl)-6-nitrophenol
CID 67584054
ethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate
CID 1499204
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
2-(benzotriazol-1-yl)-5-nitroaniline
CID 55080350
ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate
CID 18681168

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate?
The IUPAC name of ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate (CID 37158614) is ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate?
The canonical SMILES for ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate is CCOC(=O)c1ccc(-n2nnc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate?
The InChIKey is KDHRTMNNEZZCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4/c1-2-23-15(20)10-7-8-13(14(9-10)19(21)22)18-12-6-4-3-5-11(12)16-17-18/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate?
ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate has a molecular weight of 312.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 37158614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).