bromomethyl 1-(oxan-2-yl)indazole-6-carboxylate

C14H15BrN2O3 — CID 168860829

IUPACbromomethyl 1-(oxan-2-yl)indazole-6-carboxylate
SMILESO=C(OCBr)c1ccc2cnn(C3CCCCO3)c2c1
InChIInChI=1S/C14H15BrN2O3/c15-9-20-14(18)10-4-5-11-8-16-17(12(11)7-10)13-3-1-2-6-19-13/h4-5,7-8,13H,1-3,6,9H2
InChIKeyADZDHSVRSGMVBY-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.24
Rot. Bonds3

About bromomethyl 1-(oxan-2-yl)indazole-6-carboxylate

bromomethyl 1-(oxan-2-yl)indazole-6-carboxylate (PubChem CID 168860829) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is bromomethyl 1-(oxan-2-yl)indazole-6-carboxylate.

Molecular Properties

Compound Namebromomethyl 1-(oxan-2-yl)indazole-6-carboxylate
PubChem CID168860829
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Namebromomethyl 1-(oxan-2-yl)indazole-6-carboxylate
SMILESO=C(OCBr)c1ccc2cnn(C3CCCCO3)c2c1
InChIInChI=1S/C14H15BrN2O3/c15-9-20-14(18)10-4-5-11-8-16-17(12(11)7-10)13-3-1-2-6-19-13/h4-5,7-8,13H,1-3,6,9H2
InChIKeyADZDHSVRSGMVBY-UHFFFAOYSA-N
XLogP3.24
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[1-(oxan-2-yl)indazol-5-yl]ethanone
CID 170560839
[1-(oxan-2-yl)indazol-6-yl]methanamine
CID 18616200
3-[1-(oxan-2-yl)indazol-6-yl]prop-2-enamide
CID 175874414
[(2S)-2-(6-formylindazol-1-yl)oxan-2-yl] 1-[(2R)-oxan-2-yl]indazole-6-carboxylate
CID 97302341
1-[(2S)-oxan-2-yl]indazole
CID 124562379
6-bromo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine
CID 121228962
2-[5-methyl-1-(oxan-2-yl)indazol-6-yl]acetic acid
CID 126485697
ethyl 7-hydroxy-1-(oxan-2-yl)indazole-5-carboxylate
CID 66920492
5-bromo-1-(oxan-2-yl)indazole;ethane;2-methylpropan-2-ol
CID 143864203
5-methyl-1-(oxan-2-yl)indazol-6-ol
CID 137284218
5-bromo-6-chloro-1-(oxan-2-yl)indazole
CID 139347721
5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine
CID 124518406

Frequently Asked Questions

What is the IUPAC name of bromomethyl 1-(oxan-2-yl)indazole-6-carboxylate?
The IUPAC name of bromomethyl 1-(oxan-2-yl)indazole-6-carboxylate (CID 168860829) is bromomethyl 1-(oxan-2-yl)indazole-6-carboxylate.
What is the SMILES notation for bromomethyl 1-(oxan-2-yl)indazole-6-carboxylate?
The canonical SMILES for bromomethyl 1-(oxan-2-yl)indazole-6-carboxylate is O=C(OCBr)c1ccc2cnn(C3CCCCO3)c2c1.
What is the InChIKey of bromomethyl 1-(oxan-2-yl)indazole-6-carboxylate?
The InChIKey is ADZDHSVRSGMVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c15-9-20-14(18)10-4-5-11-8-16-17(12(11)7-10)13-3-1-2-6-19-13/h4-5,7-8,13H,1-3,6,9H2.
What are the key properties of bromomethyl 1-(oxan-2-yl)indazole-6-carboxylate?
bromomethyl 1-(oxan-2-yl)indazole-6-carboxylate has a molecular weight of 339.19 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl 1-(oxan-2-yl)indazole-6-carboxylate is sourced from PubChem (CID 168860829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).