[(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2-methylbenzoate

C17H16N4O2 — CID 5415523

IUPAC[(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2-methylbenzoate
SMILESC/C(Cn1nnc2ccccc21)=N\OC(=O)c1ccccc1C
InChIInChI=1S/C17H16N4O2/c1-12-7-3-4-8-14(12)17(22)23-19-13(2)11-21-16-10-6-5-9-15(16)18-20-21/h3-10H,11H2,1-2H3/b19-13+
InChIKeyNZIQCXMENBYBIS-CPNJWEJPSA-N
MW308.34 g/mol
LogP2.97
Rot. Bonds4

About [(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2-methylbenzoate

[(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2-methylbenzoate (PubChem CID 5415523) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is [(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2-methylbenzoate.

Molecular Properties

Compound Name[(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2-methylbenzoate
PubChem CID5415523
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name[(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2-methylbenzoate
SMILESC/C(Cn1nnc2ccccc21)=N\OC(=O)c1ccccc1C
InChIInChI=1S/C17H16N4O2/c1-12-7-3-4-8-14(12)17(22)23-19-13(2)11-21-16-10-6-5-9-15(16)18-20-21/h3-10H,11H2,1-2H3/b19-13+
InChIKeyNZIQCXMENBYBIS-CPNJWEJPSA-N
XLogP2.97
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2-methylbenzoate?
The IUPAC name of [(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2-methylbenzoate (CID 5415523) is [(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2-methylbenzoate.
What is the SMILES notation for [(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2-methylbenzoate?
The canonical SMILES for [(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2-methylbenzoate is C/C(Cn1nnc2ccccc21)=N\OC(=O)c1ccccc1C.
What is the InChIKey of [(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2-methylbenzoate?
The InChIKey is NZIQCXMENBYBIS-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-12-7-3-4-8-14(12)17(22)23-19-13(2)11-21-16-10-6-5-9-15(16)18-20-21/h3-10H,11H2,1-2H3/b19-13+.
What are the key properties of [(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2-methylbenzoate?
[(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2-methylbenzoate has a molecular weight of 308.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2-methylbenzoate is sourced from PubChem (CID 5415523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).