3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole

C13H12ClN3O — CID 117409145

IUPAC3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole
SMILESO=C=NC1(c2cccc3c(Cl)[nH]nc23)CCCC1
InChIInChI=1S/C13H12ClN3O/c14-12-9-4-3-5-10(11(9)16-17-12)13(15-8-18)6-1-2-7-13/h3-5H,1-2,6-7H2,(H,16,17)
InChIKeyJIAUYCBUCRCKPC-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.32
Rot. Bonds2

About 3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole

3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole (PubChem CID 117409145) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole.

Molecular Properties

Compound Name3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole
PubChem CID117409145
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole
SMILESO=C=NC1(c2cccc3c(Cl)[nH]nc23)CCCC1
InChIInChI=1S/C13H12ClN3O/c14-12-9-4-3-5-10(11(9)16-17-12)13(15-8-18)6-1-2-7-13/h3-5H,1-2,6-7H2,(H,16,17)
InChIKeyJIAUYCBUCRCKPC-UHFFFAOYSA-N
XLogP3.32
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-isocyanatocyclobutyl)-1,2-benzoxazole
CID 117305314
7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran
CID 117355279
4-(1-isocyanatocyclopropyl)-3-methyl-2H-indazole
CID 117303985
7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole
CID 117305277
4-(1-isocyanatocyclopropyl)-2-methyl-1H-benzimidazole
CID 117303990
7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole
CID 117399672
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
2-[2-(1-isocyanatocyclobutyl)phenyl]triazole
CID 117353108
5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one
CID 117399155
1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene
CID 117391765
1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene
CID 117046871
1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117334412

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole?
The IUPAC name of 3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole (CID 117409145) is 3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole.
What is the SMILES notation for 3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole?
The canonical SMILES for 3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole is O=C=NC1(c2cccc3c(Cl)[nH]nc23)CCCC1.
What is the InChIKey of 3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole?
The InChIKey is JIAUYCBUCRCKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c14-12-9-4-3-5-10(11(9)16-17-12)13(15-8-18)6-1-2-7-13/h3-5H,1-2,6-7H2,(H,16,17).
What are the key properties of 3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole?
3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole has a molecular weight of 261.71 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole is sourced from PubChem (CID 117409145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).