2,2a,3,4-tetrahydro-1H-benzo[cd]indol-5-one;hydrochloride

C11H12ClNO — CID 75481080

IUPAC2,2a,3,4-tetrahydro-1H-benzo[cd]indol-5-one;hydrochloride
SMILESCl.O=C1CCC2CNc3cccc1c32
InChIInChI=1S/C11H11NO.ClH/c13-10-5-4-7-6-12-9-3-1-2-8(10)11(7)9;/h1-3,7,12H,4-6H2;1H
InChIKeyKCDUCHCMMHCGQS-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.59
Rot. Bonds

About 2,2a,3,4-tetrahydro-1H-benzo[cd]indol-5-one;hydrochloride

2,2a,3,4-tetrahydro-1H-benzo[cd]indol-5-one;hydrochloride (PubChem CID 75481080) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 2,2a,3,4-tetrahydro-1H-benzo[cd]indol-5-one;hydrochloride.

Molecular Properties

Compound Name2,2a,3,4-tetrahydro-1H-benzo[cd]indol-5-one;hydrochloride
PubChem CID75481080
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name2,2a,3,4-tetrahydro-1H-benzo[cd]indol-5-one;hydrochloride
SMILESCl.O=C1CCC2CNc3cccc1c32
InChIInChI=1S/C11H11NO.ClH/c13-10-5-4-7-6-12-9-3-1-2-8(10)11(7)9;/h1-3,7,12H,4-6H2;1H
InChIKeyKCDUCHCMMHCGQS-UHFFFAOYSA-N
XLogP2.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2a,3,4-tetrahydro-1H-benzo[cd]indol-5-one;hydrochloride?
The IUPAC name of 2,2a,3,4-tetrahydro-1H-benzo[cd]indol-5-one;hydrochloride (CID 75481080) is 2,2a,3,4-tetrahydro-1H-benzo[cd]indol-5-one;hydrochloride.
What is the SMILES notation for 2,2a,3,4-tetrahydro-1H-benzo[cd]indol-5-one;hydrochloride?
The canonical SMILES for 2,2a,3,4-tetrahydro-1H-benzo[cd]indol-5-one;hydrochloride is Cl.O=C1CCC2CNc3cccc1c32.
What is the InChIKey of 2,2a,3,4-tetrahydro-1H-benzo[cd]indol-5-one;hydrochloride?
The InChIKey is KCDUCHCMMHCGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO.ClH/c13-10-5-4-7-6-12-9-3-1-2-8(10)11(7)9;/h1-3,7,12H,4-6H2;1H.
What are the key properties of 2,2a,3,4-tetrahydro-1H-benzo[cd]indol-5-one;hydrochloride?
2,2a,3,4-tetrahydro-1H-benzo[cd]indol-5-one;hydrochloride has a molecular weight of 209.68 g/mol, XLogP of 2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2a,3,4-tetrahydro-1H-benzo[cd]indol-5-one;hydrochloride is sourced from PubChem (CID 75481080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).