[2-chloro-4-(5-methoxybenzotriazol-2-yl)phenyl] formate

C14H10ClN3O3 — CID 21434710

IUPAC[2-chloro-4-(5-methoxybenzotriazol-2-yl)phenyl] formate
SMILESCOc1ccc2nn(-c3ccc(OC=O)c(Cl)c3)nc2c1
InChIInChI=1S/C14H10ClN3O3/c1-20-10-3-4-12-13(7-10)17-18(16-12)9-2-5-14(21-8-19)11(15)6-9/h2-8H,1H3
InChIKeyUITHZFGVRPUACH-UHFFFAOYSA-N
MW303.71 g/mol
LogP2.62
Rot. Bonds4

About [2-chloro-4-(5-methoxybenzotriazol-2-yl)phenyl] formate

[2-chloro-4-(5-methoxybenzotriazol-2-yl)phenyl] formate (PubChem CID 21434710) has the molecular formula C14H10ClN3O3 and a molecular weight of 303.71 g/mol. Its IUPAC name is [2-chloro-4-(5-methoxybenzotriazol-2-yl)phenyl] formate.

Molecular Properties

Compound Name[2-chloro-4-(5-methoxybenzotriazol-2-yl)phenyl] formate
PubChem CID21434710
Molecular FormulaC14H10ClN3O3
Molecular Weight303.71 g/mol
Exact Mass303.04
IUPAC Name[2-chloro-4-(5-methoxybenzotriazol-2-yl)phenyl] formate
SMILESCOc1ccc2nn(-c3ccc(OC=O)c(Cl)c3)nc2c1
InChIInChI=1S/C14H10ClN3O3/c1-20-10-3-4-12-13(7-10)17-18(16-12)9-2-5-14(21-8-19)11(15)6-9/h2-8H,1H3
InChIKeyUITHZFGVRPUACH-UHFFFAOYSA-N
XLogP2.62
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(5-methoxybenzotriazol-2-yl)phenyl] formate?
The IUPAC name of [2-chloro-4-(5-methoxybenzotriazol-2-yl)phenyl] formate (CID 21434710) is [2-chloro-4-(5-methoxybenzotriazol-2-yl)phenyl] formate.
What is the SMILES notation for [2-chloro-4-(5-methoxybenzotriazol-2-yl)phenyl] formate?
The canonical SMILES for [2-chloro-4-(5-methoxybenzotriazol-2-yl)phenyl] formate is COc1ccc2nn(-c3ccc(OC=O)c(Cl)c3)nc2c1.
What is the InChIKey of [2-chloro-4-(5-methoxybenzotriazol-2-yl)phenyl] formate?
The InChIKey is UITHZFGVRPUACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3/c1-20-10-3-4-12-13(7-10)17-18(16-12)9-2-5-14(21-8-19)11(15)6-9/h2-8H,1H3.
What are the key properties of [2-chloro-4-(5-methoxybenzotriazol-2-yl)phenyl] formate?
[2-chloro-4-(5-methoxybenzotriazol-2-yl)phenyl] formate has a molecular weight of 303.71 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(5-methoxybenzotriazol-2-yl)phenyl] formate is sourced from PubChem (CID 21434710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).