5-isocyanato-2-(4-methoxyphenyl)benzotriazole

C14H10N4O2 — CID 169354442

IUPAC5-isocyanato-2-(4-methoxyphenyl)benzotriazole
SMILESCOc1ccc(-n2nc3ccc(N=C=O)cc3n2)cc1
InChIInChI=1S/C14H10N4O2/c1-20-12-5-3-11(4-6-12)18-16-13-7-2-10(15-9-19)8-14(13)17-18/h2-8H,1H3
InChIKeyVONRWSKHHQTNLZ-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.40
Rot. Bonds3

About 5-isocyanato-2-(4-methoxyphenyl)benzotriazole

5-isocyanato-2-(4-methoxyphenyl)benzotriazole (PubChem CID 169354442) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 5-isocyanato-2-(4-methoxyphenyl)benzotriazole.

Molecular Properties

Compound Name5-isocyanato-2-(4-methoxyphenyl)benzotriazole
PubChem CID169354442
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Name5-isocyanato-2-(4-methoxyphenyl)benzotriazole
SMILESCOc1ccc(-n2nc3ccc(N=C=O)cc3n2)cc1
InChIInChI=1S/C14H10N4O2/c1-20-12-5-3-11(4-6-12)18-16-13-7-2-10(15-9-19)8-14(13)17-18/h2-8H,1H3
InChIKeyVONRWSKHHQTNLZ-UHFFFAOYSA-N
XLogP2.40
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethylphenyl)-5-isocyanatobenzotriazole
CID 169354537
6-bromo-2-(4-methoxyphenyl)benzotriazol-5-amine
CID 891890
2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene
CID 163961993
6-methoxy-2-(4-methoxyphenyl)benzotriazole-4-carbonitrile
CID 22144546
3-isocyanato-5-(4-methoxyphenyl)-1-methylpyrazole
CID 83918297
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
CID 1363610
N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-2-methylbenzamide
CID 1102702
2-(4-hydroxyphenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]acetamide
CID 141419786
2-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 1493062
N-[2-(4-methoxyphenyl)benzotriazol-5-yl]thiophene-2-carboxamide
CID 1141365
2-(4-isocyanatophenyl)tetrazole
CID 169355090
[4-(5-methoxybenzotriazol-2-yl)-2-phenylphenyl] formate
CID 54498206

Frequently Asked Questions

What is the IUPAC name of 5-isocyanato-2-(4-methoxyphenyl)benzotriazole?
The IUPAC name of 5-isocyanato-2-(4-methoxyphenyl)benzotriazole (CID 169354442) is 5-isocyanato-2-(4-methoxyphenyl)benzotriazole.
What is the SMILES notation for 5-isocyanato-2-(4-methoxyphenyl)benzotriazole?
The canonical SMILES for 5-isocyanato-2-(4-methoxyphenyl)benzotriazole is COc1ccc(-n2nc3ccc(N=C=O)cc3n2)cc1.
What is the InChIKey of 5-isocyanato-2-(4-methoxyphenyl)benzotriazole?
The InChIKey is VONRWSKHHQTNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c1-20-12-5-3-11(4-6-12)18-16-13-7-2-10(15-9-19)8-14(13)17-18/h2-8H,1H3.
What are the key properties of 5-isocyanato-2-(4-methoxyphenyl)benzotriazole?
5-isocyanato-2-(4-methoxyphenyl)benzotriazole has a molecular weight of 266.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-2-(4-methoxyphenyl)benzotriazole is sourced from PubChem (CID 169354442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).