2,3,4,4a,5,6-hexahydrocarbazol-1-one

C12H13NO — CID 139329814

IUPAC2,3,4,4a,5,6-hexahydrocarbazol-1-one
SMILESO=C1CCCC2C1=NC1=C2CCC=C1
InChIInChI=1S/C12H13NO/c14-11-7-3-5-9-8-4-1-2-6-10(8)13-12(9)11/h2,6,9H,1,3-5,7H2
InChIKeyFKRHZNBUYXOQEV-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.41
Rot. Bonds

About 2,3,4,4a,5,6-hexahydrocarbazol-1-one

2,3,4,4a,5,6-hexahydrocarbazol-1-one (PubChem CID 139329814) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2,3,4,4a,5,6-hexahydrocarbazol-1-one.

Molecular Properties

Compound Name2,3,4,4a,5,6-hexahydrocarbazol-1-one
PubChem CID139329814
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2,3,4,4a,5,6-hexahydrocarbazol-1-one
SMILESO=C1CCCC2C1=NC1=C2CCC=C1
InChIInChI=1S/C12H13NO/c14-11-7-3-5-9-8-4-1-2-6-10(8)13-12(9)11/h2,6,9H,1,3-5,7H2
InChIKeyFKRHZNBUYXOQEV-UHFFFAOYSA-N
XLogP2.41
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6-hexahydrocarbazol-1-one?
The IUPAC name of 2,3,4,4a,5,6-hexahydrocarbazol-1-one (CID 139329814) is 2,3,4,4a,5,6-hexahydrocarbazol-1-one.
What is the SMILES notation for 2,3,4,4a,5,6-hexahydrocarbazol-1-one?
The canonical SMILES for 2,3,4,4a,5,6-hexahydrocarbazol-1-one is O=C1CCCC2C1=NC1=C2CCC=C1.
What is the InChIKey of 2,3,4,4a,5,6-hexahydrocarbazol-1-one?
The InChIKey is FKRHZNBUYXOQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c14-11-7-3-5-9-8-4-1-2-6-10(8)13-12(9)11/h2,6,9H,1,3-5,7H2.
What are the key properties of 2,3,4,4a,5,6-hexahydrocarbazol-1-one?
2,3,4,4a,5,6-hexahydrocarbazol-1-one has a molecular weight of 187.24 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6-hexahydrocarbazol-1-one is sourced from PubChem (CID 139329814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).