2-bromo-3,4-dichloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one

C14H12BrCl2NO — CID 107792833

IUPAC2-bromo-3,4-dichloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one
SMILESO=c1c2c([nH]c3c(Cl)c(Cl)c(Br)cc13)CCCCC2
InChIInChI=1S/C14H12BrCl2NO/c15-9-6-8-13(12(17)11(9)16)18-10-5-3-1-2-4-7(10)14(8)19/h6H,1-5H2,(H,18,19)
InChIKeyKDNYZIVVNDPYJD-UHFFFAOYSA-N
MW361.07 g/mol
LogP4.87
Rot. Bonds

About 2-bromo-3,4-dichloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one

2-bromo-3,4-dichloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one (PubChem CID 107792833) has the molecular formula C14H12BrCl2NO and a molecular weight of 361.07 g/mol. Its IUPAC name is 2-bromo-3,4-dichloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one.

Molecular Properties

Compound Name2-bromo-3,4-dichloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one
PubChem CID107792833
Molecular FormulaC14H12BrCl2NO
Molecular Weight361.07 g/mol
Exact Mass358.95
IUPAC Name2-bromo-3,4-dichloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one
SMILESO=c1c2c([nH]c3c(Cl)c(Cl)c(Br)cc13)CCCCC2
InChIInChI=1S/C14H12BrCl2NO/c15-9-6-8-13(12(17)11(9)16)18-10-5-3-1-2-4-7(10)14(8)19/h6H,1-5H2,(H,18,19)
InChIKeyKDNYZIVVNDPYJD-UHFFFAOYSA-N
XLogP4.87
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.07
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-bromo-3,4-dichloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one with MolForge

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Related Compounds

7-chloro-5-fluoro-2,3,4,10-tetrahydro-1H-acridin-9-one
CID 61382713
5-bromo-2,3,4,10-tetrahydro-1H-acridin-9-one
CID 61382730
5,7-dichloro-1,2,3,4-tetrahydrocyclopenta[b]quinolin-9-one
CID 61381816
5-fluoro-7-methyl-2,3,4,10-tetrahydro-1H-acridin-9-one
CID 61382722
4-bromo-1-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one
CID 107628071
5-bromo-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 10923627
7-fluoro-5-methyl-1,2,3,4-tetrahydrocyclopenta[b]quinolin-9-one
CID 61381863
6-chloro-5-methyl-1,2,3,4-tetrahydrocyclopenta[b]quinolin-9-one
CID 61381864
3-fluoro-4-methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one
CID 55202057
2,4-dichloro-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indole
CID 65335430
8-bromo-5-chloro-2,3,4,9-tetrahydro-1H-carbazole
CID 155399075
6-iodo-5-methyl-2,3,4,10-tetrahydro-1H-acridin-9-one
CID 114257890

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4-dichloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one?
The IUPAC name of 2-bromo-3,4-dichloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one (CID 107792833) is 2-bromo-3,4-dichloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one.
What is the SMILES notation for 2-bromo-3,4-dichloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one?
The canonical SMILES for 2-bromo-3,4-dichloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one is O=c1c2c([nH]c3c(Cl)c(Cl)c(Br)cc13)CCCCC2.
What is the InChIKey of 2-bromo-3,4-dichloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one?
The InChIKey is KDNYZIVVNDPYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2NO/c15-9-6-8-13(12(17)11(9)16)18-10-5-3-1-2-4-7(10)14(8)19/h6H,1-5H2,(H,18,19).
What are the key properties of 2-bromo-3,4-dichloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one?
2-bromo-3,4-dichloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one has a molecular weight of 361.07 g/mol, XLogP of 4.87, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4-dichloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one is sourced from PubChem (CID 107792833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).