tert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate

C12H14IN3O2 — CID 67453726

IUPACtert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2n[nH]c(I)c2c1
InChIInChI=1S/C12H14IN3O2/c1-12(2,3)18-11(17)14-7-4-5-9-8(6-7)10(13)16-15-9/h4-6H,1-3H3,(H,14,17)(H,15,16)
InChIKeyKBCSQTARTCMKGN-UHFFFAOYSA-N
MW359.17 g/mol
LogP3.51
Rot. Bonds1

About tert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate

tert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate (PubChem CID 67453726) has the molecular formula C12H14IN3O2 and a molecular weight of 359.17 g/mol. Its IUPAC name is tert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate
PubChem CID67453726
Molecular FormulaC12H14IN3O2
Molecular Weight359.17 g/mol
Exact Mass359.01
IUPAC Nametert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2n[nH]c(I)c2c1
InChIInChI=1S/C12H14IN3O2/c1-12(2,3)18-11(17)14-7-4-5-9-8(6-7)10(13)16-15-9/h4-6H,1-3H3,(H,14,17)(H,15,16)
InChIKeyKBCSQTARTCMKGN-UHFFFAOYSA-N
XLogP3.51
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-methyl-2H-indazol-5-yl)carbamate
CID 22567266
tert-butyl N-(3-methyl-2H-indazol-6-yl)carbamate
CID 57295675
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413
methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 121396611
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate
CID 147345487
tert-butyl N-[1-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)amino]-1-oxopropan-2-yl]carbamate
CID 58812138
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate
CID 67369231
tert-butyl N-(1,3-dimethylindol-5-yl)carbamate
CID 90162227
tert-butyl N-[4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]phenyl]carbamate
CID 11516040

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate?
The IUPAC name of tert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate (CID 67453726) is tert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate is CC(C)(C)OC(=O)Nc1ccc2n[nH]c(I)c2c1.
What is the InChIKey of tert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate?
The InChIKey is KBCSQTARTCMKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O2/c1-12(2,3)18-11(17)14-7-4-5-9-8(6-7)10(13)16-15-9/h4-6H,1-3H3,(H,14,17)(H,15,16).
What are the key properties of tert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate?
tert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate has a molecular weight of 359.17 g/mol, XLogP of 3.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate is sourced from PubChem (CID 67453726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).