ethyl 2-amino-3-(benzotriazol-1-yl)benzoate

C15H14N4O2 — CID 115546749

IUPACethyl 2-amino-3-(benzotriazol-1-yl)benzoate
SMILESCCOC(=O)c1cccc(-n2nnc3ccccc32)c1N
InChIInChI=1S/C15H14N4O2/c1-2-21-15(20)10-6-5-9-13(14(10)16)19-12-8-4-3-7-11(12)17-18-19/h3-9H,2,16H2,1H3
InChIKeyWJYHVNMXBCPRNJ-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.18
Rot. Bonds3

About ethyl 2-amino-3-(benzotriazol-1-yl)benzoate

ethyl 2-amino-3-(benzotriazol-1-yl)benzoate (PubChem CID 115546749) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 2-amino-3-(benzotriazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(benzotriazol-1-yl)benzoate
PubChem CID115546749
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Nameethyl 2-amino-3-(benzotriazol-1-yl)benzoate
SMILESCCOC(=O)c1cccc(-n2nnc3ccccc32)c1N
InChIInChI=1S/C15H14N4O2/c1-2-21-15(20)10-6-5-9-13(14(10)16)19-12-8-4-3-7-11(12)17-18-19/h3-9H,2,16H2,1H3
InChIKeyWJYHVNMXBCPRNJ-UHFFFAOYSA-N
XLogP2.18
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(benzotriazol-1-yl)benzoate?
The IUPAC name of ethyl 2-amino-3-(benzotriazol-1-yl)benzoate (CID 115546749) is ethyl 2-amino-3-(benzotriazol-1-yl)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(benzotriazol-1-yl)benzoate?
The canonical SMILES for ethyl 2-amino-3-(benzotriazol-1-yl)benzoate is CCOC(=O)c1cccc(-n2nnc3ccccc32)c1N.
What is the InChIKey of ethyl 2-amino-3-(benzotriazol-1-yl)benzoate?
The InChIKey is WJYHVNMXBCPRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-2-21-15(20)10-6-5-9-13(14(10)16)19-12-8-4-3-7-11(12)17-18-19/h3-9H,2,16H2,1H3.
What are the key properties of ethyl 2-amino-3-(benzotriazol-1-yl)benzoate?
ethyl 2-amino-3-(benzotriazol-1-yl)benzoate has a molecular weight of 282.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(benzotriazol-1-yl)benzoate is sourced from PubChem (CID 115546749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).