tert-butyl 3-bromo-9H-carbazole-1-carboxylate

C17H16BrNO2 — CID 139799054

IUPACtert-butyl 3-bromo-9H-carbazole-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(Br)cc2c1[nH]c1ccccc12
InChIInChI=1S/C17H16BrNO2/c1-17(2,3)21-16(20)13-9-10(18)8-12-11-6-4-5-7-14(11)19-15(12)13/h4-9,19H,1-3H3
InChIKeyGPNFKHJVFXYOBO-UHFFFAOYSA-N
MW346.22 g/mol
LogP5.04
Rot. Bonds1

About tert-butyl 3-bromo-9H-carbazole-1-carboxylate

tert-butyl 3-bromo-9H-carbazole-1-carboxylate (PubChem CID 139799054) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is tert-butyl 3-bromo-9H-carbazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-9H-carbazole-1-carboxylate
PubChem CID139799054
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Nametert-butyl 3-bromo-9H-carbazole-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(Br)cc2c1[nH]c1ccccc12
InChIInChI=1S/C17H16BrNO2/c1-17(2,3)21-16(20)13-9-10(18)8-12-11-6-4-5-7-14(11)19-15(12)13/h4-9,19H,1-3H3
InChIKeyGPNFKHJVFXYOBO-UHFFFAOYSA-N
XLogP5.04
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.22
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-9H-carbazole-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-9H-carbazole-1-carboxylate (CID 139799054) is tert-butyl 3-bromo-9H-carbazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-9H-carbazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-9H-carbazole-1-carboxylate is CC(C)(C)OC(=O)c1cc(Br)cc2c1[nH]c1ccccc12.
What is the InChIKey of tert-butyl 3-bromo-9H-carbazole-1-carboxylate?
The InChIKey is GPNFKHJVFXYOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-17(2,3)21-16(20)13-9-10(18)8-12-11-6-4-5-7-14(11)19-15(12)13/h4-9,19H,1-3H3.
What are the key properties of tert-butyl 3-bromo-9H-carbazole-1-carboxylate?
tert-butyl 3-bromo-9H-carbazole-1-carboxylate has a molecular weight of 346.22 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-9H-carbazole-1-carboxylate is sourced from PubChem (CID 139799054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).