(4aR)-6-chloro-4a-hydroperoxy-1,2,3,4-tetrahydrocarbazole

C12H12ClNO2 — CID 125495379

IUPAC(4aR)-6-chloro-4a-hydroperoxy-1,2,3,4-tetrahydrocarbazole
SMILESOO[C@@]12CCCCC1=Nc1ccc(Cl)cc12
InChIInChI=1S/C12H12ClNO2/c13-8-4-5-10-9(7-8)12(16-15)6-2-1-3-11(12)14-10/h4-5,7,15H,1-3,6H2/t12-/m1/s1
InChIKeyKIVYTSNBMZIYIK-GFCCVEGCSA-N
MW237.69 g/mol
LogP3.68
Rot. Bonds1

About (4aR)-6-chloro-4a-hydroperoxy-1,2,3,4-tetrahydrocarbazole

(4aR)-6-chloro-4a-hydroperoxy-1,2,3,4-tetrahydrocarbazole (PubChem CID 125495379) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is (4aR)-6-chloro-4a-hydroperoxy-1,2,3,4-tetrahydrocarbazole.

Molecular Properties

Compound Name(4aR)-6-chloro-4a-hydroperoxy-1,2,3,4-tetrahydrocarbazole
PubChem CID125495379
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name(4aR)-6-chloro-4a-hydroperoxy-1,2,3,4-tetrahydrocarbazole
SMILESOO[C@@]12CCCCC1=Nc1ccc(Cl)cc12
InChIInChI=1S/C12H12ClNO2/c13-8-4-5-10-9(7-8)12(16-15)6-2-1-3-11(12)14-10/h4-5,7,15H,1-3,6H2/t12-/m1/s1
InChIKeyKIVYTSNBMZIYIK-GFCCVEGCSA-N
XLogP3.68
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR)-6-chloro-4a-hydroperoxy-1,2,3,4-tetrahydrocarbazole?
The IUPAC name of (4aR)-6-chloro-4a-hydroperoxy-1,2,3,4-tetrahydrocarbazole (CID 125495379) is (4aR)-6-chloro-4a-hydroperoxy-1,2,3,4-tetrahydrocarbazole.
What is the SMILES notation for (4aR)-6-chloro-4a-hydroperoxy-1,2,3,4-tetrahydrocarbazole?
The canonical SMILES for (4aR)-6-chloro-4a-hydroperoxy-1,2,3,4-tetrahydrocarbazole is OO[C@@]12CCCCC1=Nc1ccc(Cl)cc12.
What is the InChIKey of (4aR)-6-chloro-4a-hydroperoxy-1,2,3,4-tetrahydrocarbazole?
The InChIKey is KIVYTSNBMZIYIK-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12ClNO2/c13-8-4-5-10-9(7-8)12(16-15)6-2-1-3-11(12)14-10/h4-5,7,15H,1-3,6H2/t12-/m1/s1.
What are the key properties of (4aR)-6-chloro-4a-hydroperoxy-1,2,3,4-tetrahydrocarbazole?
(4aR)-6-chloro-4a-hydroperoxy-1,2,3,4-tetrahydrocarbazole has a molecular weight of 237.69 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-6-chloro-4a-hydroperoxy-1,2,3,4-tetrahydrocarbazole is sourced from PubChem (CID 125495379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).