5-(1-isocyanatocyclopropyl)-2H-benzotriazole

C10H8N4O — CID 117289189

IUPAC5-(1-isocyanatocyclopropyl)-2H-benzotriazole
SMILESO=C=NC1(c2ccc3n[nH]nc3c2)CC1
InChIInChI=1S/C10H8N4O/c15-6-11-10(3-4-10)7-1-2-8-9(5-7)13-14-12-8/h1-2,5H,3-4H2,(H,12,13,14)
InChIKeyHVYPYLDQVFNJOA-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.28
Rot. Bonds2

About 5-(1-isocyanatocyclopropyl)-2H-benzotriazole

5-(1-isocyanatocyclopropyl)-2H-benzotriazole (PubChem CID 117289189) has the molecular formula C10H8N4O and a molecular weight of 200.20 g/mol. Its IUPAC name is 5-(1-isocyanatocyclopropyl)-2H-benzotriazole.

Molecular Properties

Compound Name5-(1-isocyanatocyclopropyl)-2H-benzotriazole
PubChem CID117289189
Molecular FormulaC10H8N4O
Molecular Weight200.20 g/mol
Exact Mass200.07
IUPAC Name5-(1-isocyanatocyclopropyl)-2H-benzotriazole
SMILESO=C=NC1(c2ccc3n[nH]nc3c2)CC1
InChIInChI=1S/C10H8N4O/c15-6-11-10(3-4-10)7-1-2-8-9(5-7)13-14-12-8/h1-2,5H,3-4H2,(H,12,13,14)
InChIKeyHVYPYLDQVFNJOA-UHFFFAOYSA-N
XLogP1.28
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-isocyanatocyclobutyl)-2H-benzotriazole
CID 117305322
5-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole
CID 117326958
6-(1-isocyanatocyclopropyl)-2-propan-2-yl-1H-benzimidazole
CID 117355348
6-(1-isocyanatocyclopentyl)-1,3-benzothiazole
CID 117362828
1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene
CID 117319194
6-(1-isocyanatocyclopropyl)-1,2-benzoxazole
CID 117289145
2-[1-(2H-benzotriazol-5-yl)cyclopropyl]acetic acid
CID 84785166
5-(1-isocyanatocyclopentyl)-1-methylbenzotriazole
CID 117357715
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358
5-(1-isocyanatocyclobutyl)-1,2-dimethylbenzimidazole
CID 117355332
7-(1-isocyanatocyclopropyl)-4H-1,4-benzoxazin-3-one
CID 117332200
1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene
CID 84804939

Frequently Asked Questions

What is the IUPAC name of 5-(1-isocyanatocyclopropyl)-2H-benzotriazole?
The IUPAC name of 5-(1-isocyanatocyclopropyl)-2H-benzotriazole (CID 117289189) is 5-(1-isocyanatocyclopropyl)-2H-benzotriazole.
What is the SMILES notation for 5-(1-isocyanatocyclopropyl)-2H-benzotriazole?
The canonical SMILES for 5-(1-isocyanatocyclopropyl)-2H-benzotriazole is O=C=NC1(c2ccc3n[nH]nc3c2)CC1.
What is the InChIKey of 5-(1-isocyanatocyclopropyl)-2H-benzotriazole?
The InChIKey is HVYPYLDQVFNJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O/c15-6-11-10(3-4-10)7-1-2-8-9(5-7)13-14-12-8/h1-2,5H,3-4H2,(H,12,13,14).
What are the key properties of 5-(1-isocyanatocyclopropyl)-2H-benzotriazole?
5-(1-isocyanatocyclopropyl)-2H-benzotriazole has a molecular weight of 200.20 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclopropyl)-2H-benzotriazole is sourced from PubChem (CID 117289189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).