1-bromo-3,4-dichloro-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one

C12H8BrCl2NO — CID 170426573

IUPAC1-bromo-3,4-dichloro-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one
SMILESO=C1CCCn2c1cc1c(Br)cc(Cl)c(Cl)c12
InChIInChI=1S/C12H8BrCl2NO/c13-7-5-8(14)11(15)12-6(7)4-9-10(17)2-1-3-16(9)12/h4-5H,1-3H2
InChIKeyUIMJQNUGELMROO-UHFFFAOYSA-N
MW333.01 g/mol
LogP4.69
Rot. Bonds

About 1-bromo-3,4-dichloro-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one

1-bromo-3,4-dichloro-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one (PubChem CID 170426573) has the molecular formula C12H8BrCl2NO and a molecular weight of 333.01 g/mol. Its IUPAC name is 1-bromo-3,4-dichloro-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one.

Molecular Properties

Compound Name1-bromo-3,4-dichloro-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one
PubChem CID170426573
Molecular FormulaC12H8BrCl2NO
Molecular Weight333.01 g/mol
Exact Mass330.92
IUPAC Name1-bromo-3,4-dichloro-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one
SMILESO=C1CCCn2c1cc1c(Br)cc(Cl)c(Cl)c12
InChIInChI=1S/C12H8BrCl2NO/c13-7-5-8(14)11(15)12-6(7)4-9-10(17)2-1-3-16(9)12/h4-5H,1-3H2
InChIKeyUIMJQNUGELMROO-UHFFFAOYSA-N
XLogP4.69
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.01
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,4-dichloro-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one?
The IUPAC name of 1-bromo-3,4-dichloro-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one (CID 170426573) is 1-bromo-3,4-dichloro-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one.
What is the SMILES notation for 1-bromo-3,4-dichloro-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one?
The canonical SMILES for 1-bromo-3,4-dichloro-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one is O=C1CCCn2c1cc1c(Br)cc(Cl)c(Cl)c12.
What is the InChIKey of 1-bromo-3,4-dichloro-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one?
The InChIKey is UIMJQNUGELMROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrCl2NO/c13-7-5-8(14)11(15)12-6(7)4-9-10(17)2-1-3-16(9)12/h4-5H,1-3H2.
What are the key properties of 1-bromo-3,4-dichloro-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one?
1-bromo-3,4-dichloro-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one has a molecular weight of 333.01 g/mol, XLogP of 4.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,4-dichloro-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one is sourced from PubChem (CID 170426573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).