3-(1-bromoethyl)-2H-indazole;tert-butyl formate

C14H19BrN2O2 — CID 174605199

IUPAC3-(1-bromoethyl)-2H-indazole;tert-butyl formate
SMILESCC(Br)c1[nH]nc2ccccc12.CC(C)(C)OC=O
InChIInChI=1S/C9H9BrN2.C5H10O2/c1-6(10)9-7-4-2-3-5-8(7)11-12-9;1-5(2,3)7-4-6/h2-6H,1H3,(H,11,12);4H,1-3H3
InChIKeyZVPABPKPQHQRQT-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.98
Rot. Bonds2

About 3-(1-bromoethyl)-2H-indazole;tert-butyl formate

3-(1-bromoethyl)-2H-indazole;tert-butyl formate (PubChem CID 174605199) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 3-(1-bromoethyl)-2H-indazole;tert-butyl formate.

Molecular Properties

Compound Name3-(1-bromoethyl)-2H-indazole;tert-butyl formate
PubChem CID174605199
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name3-(1-bromoethyl)-2H-indazole;tert-butyl formate
SMILESCC(Br)c1[nH]nc2ccccc12.CC(C)(C)OC=O
InChIInChI=1S/C9H9BrN2.C5H10O2/c1-6(10)9-7-4-2-3-5-8(7)11-12-9;1-5(2,3)7-4-6/h2-6H,1H3,(H,11,12);4H,1-3H3
InChIKeyZVPABPKPQHQRQT-UHFFFAOYSA-N
XLogP3.98
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;3-fluoro-2H-indazole
CID 158237907
2-(1-bromoethyl)quinoline;tert-butyl formate
CID 174719295
ethane;3-propan-2-yl-2H-indazole
CID 167622577
tert-butyl formate;1H-indazol-3-amine
CID 174833143
1-(2H-indazol-3-yl)ethanol
CID 119095207
tert-butyl formate;3-phenyl-1H-indazol-6-ol
CID 174616120
tert-butyl N-[2,3-dihydroxy-3-(2H-indazol-3-yl)propyl]carbamate
CID 170832275
tert-butyl formate;3-[4-(trifluoromethyl)phenyl]-1H-indazole
CID 174630366
4-(2H-indazol-3-yl)but-3-enal
CID 170481995
tert-butyl formate;3-ethyl-6-piperazin-1-yl-2H-indazole
CID 159945137
5-(1-bromoethyl)isoindole-1,3-dione;tert-butyl formate
CID 174463115
tert-butyl N-[3-(2H-indazol-3-yl)prop-2-enyl]carbamate
CID 169467636

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromoethyl)-2H-indazole;tert-butyl formate?
The IUPAC name of 3-(1-bromoethyl)-2H-indazole;tert-butyl formate (CID 174605199) is 3-(1-bromoethyl)-2H-indazole;tert-butyl formate.
What is the SMILES notation for 3-(1-bromoethyl)-2H-indazole;tert-butyl formate?
The canonical SMILES for 3-(1-bromoethyl)-2H-indazole;tert-butyl formate is CC(Br)c1[nH]nc2ccccc12.CC(C)(C)OC=O.
What is the InChIKey of 3-(1-bromoethyl)-2H-indazole;tert-butyl formate?
The InChIKey is ZVPABPKPQHQRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2.C5H10O2/c1-6(10)9-7-4-2-3-5-8(7)11-12-9;1-5(2,3)7-4-6/h2-6H,1H3,(H,11,12);4H,1-3H3.
What are the key properties of 3-(1-bromoethyl)-2H-indazole;tert-butyl formate?
3-(1-bromoethyl)-2H-indazole;tert-butyl formate has a molecular weight of 327.22 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethyl)-2H-indazole;tert-butyl formate is sourced from PubChem (CID 174605199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).