[2-(benzotriazol-2-yl)-4-methylphenyl] 4-nitrobenzoate

C20H14N4O4 — CID 591430

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 4-nitrobenzoate
SMILESCc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H14N4O4/c1-13-6-11-19(28-20(25)14-7-9-15(10-8-14)24(26)27)18(12-13)23-21-16-4-2-3-5-17(16)22-23/h2-12H,1H3
InChIKeyLJKLDIMZZMGDKU-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.86
Rot. Bonds4

About [2-(benzotriazol-2-yl)-4-methylphenyl] 4-nitrobenzoate

[2-(benzotriazol-2-yl)-4-methylphenyl] 4-nitrobenzoate (PubChem CID 591430) has the molecular formula C20H14N4O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-nitrobenzoate
PubChem CID591430
Molecular FormulaC20H14N4O4
Molecular Weight374.36 g/mol
Exact Mass374.10
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-nitrobenzoate
SMILESCc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H14N4O4/c1-13-6-11-19(28-20(25)14-7-9-15(10-8-14)24(26)27)18(12-13)23-21-16-4-2-3-5-17(16)22-23/h2-12H,1H3
InChIKeyLJKLDIMZZMGDKU-UHFFFAOYSA-N
XLogP3.86
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.86
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-nitrobenzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-nitrobenzoate (CID 591430) is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-nitrobenzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-nitrobenzoate is Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-nitrobenzoate?
The InChIKey is LJKLDIMZZMGDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4/c1-13-6-11-19(28-20(25)14-7-9-15(10-8-14)24(26)27)18(12-13)23-21-16-4-2-3-5-17(16)22-23/h2-12H,1H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-nitrobenzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-nitrobenzoate has a molecular weight of 374.36 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-nitrobenzoate is sourced from PubChem (CID 591430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).