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

C12H20BrN — CID 170367941

IUPAC(4aR,8aS)-4-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole
SMILESBrC1CCCC2N[C@H]3CCCCC3[C@@H]12
InChIInChI=1S/C12H20BrN/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h8-12,14H,1-7H2/t8?,9?,10-,11?,12-/m0/s1
InChIKeyIYVYAWBPQSXTFW-FYXXOBDESA-N
MW258.20 g/mol
LogP3.08
Rot. Bonds

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

(4aR,8aS)-4-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole (PubChem CID 170367941) has the molecular formula C12H20BrN and a molecular weight of 258.20 g/mol. Its IUPAC name is (4aR,8aS)-4-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole.

Molecular Properties

Compound Name(4aR,8aS)-4-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole
PubChem CID170367941
Molecular FormulaC12H20BrN
Molecular Weight258.20 g/mol
Exact Mass257.08
IUPAC Name(4aR,8aS)-4-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole
SMILESBrC1CCCC2N[C@H]3CCCCC3[C@@H]12
InChIInChI=1S/C12H20BrN/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h8-12,14H,1-7H2/t8?,9?,10-,11?,12-/m0/s1
InChIKeyIYVYAWBPQSXTFW-FYXXOBDESA-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 (4aR,8aS)-4-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole?
The IUPAC name of (4aR,8aS)-4-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole (CID 170367941) is (4aR,8aS)-4-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole.
What is the SMILES notation for (4aR,8aS)-4-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole?
The canonical SMILES for (4aR,8aS)-4-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole is BrC1CCCC2N[C@H]3CCCCC3[C@@H]12.
What is the InChIKey of (4aR,8aS)-4-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole?
The InChIKey is IYVYAWBPQSXTFW-FYXXOBDESA-N. The full InChI is InChI=1S/C12H20BrN/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h8-12,14H,1-7H2/t8?,9?,10-,11?,12-/m0/s1.
What are the key properties of (4aR,8aS)-4-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole?
(4aR,8aS)-4-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 (4aR,8aS)-4-bromo-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole is sourced from PubChem (CID 170367941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).