2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole

C12H20BrN — CID 90372022

IUPAC2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole
SMILESBrC1CCC2C(C1)NC1CCCCC12
InChIInChI=1S/C12H20BrN/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h8-12,14H,1-7H2
InChIKeyWMDLMDXBSCNISC-UHFFFAOYSA-N
MW258.20 g/mol
LogP3.08
Rot. Bonds

About 2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole

2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole (PubChem CID 90372022) has the molecular formula C12H20BrN and a molecular weight of 258.20 g/mol. Its IUPAC name is 2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole.

Molecular Properties

Compound Name2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole
PubChem CID90372022
Molecular FormulaC12H20BrN
Molecular Weight258.20 g/mol
Exact Mass257.08
IUPAC Name2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole
SMILESBrC1CCC2C(C1)NC1CCCCC12
InChIInChI=1S/C12H20BrN/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h8-12,14H,1-7H2
InChIKeyWMDLMDXBSCNISC-UHFFFAOYSA-N
XLogP3.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole?
The IUPAC name of 2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole (CID 90372022) is 2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole.
What is the SMILES notation for 2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole?
The canonical SMILES for 2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole is BrC1CCC2C(C1)NC1CCCCC12.
What is the InChIKey of 2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole?
The InChIKey is WMDLMDXBSCNISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h8-12,14H,1-7H2.
What are the key properties of 2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole?
2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole has a molecular weight of 258.20 g/mol, XLogP of 3.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole is sourced from PubChem (CID 90372022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).