4-(4-bromophenyl)-6-chloro-2-methyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole

C19H19BrClN — CID 70609400

IUPAC4-(4-bromophenyl)-6-chloro-2-methyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole
SMILESCN1CC2Cc3ccc(Cl)cc3C(c3ccc(Br)cc3)C2C1
InChIInChI=1S/C19H19BrClN/c1-22-10-14-8-13-4-7-16(21)9-17(13)19(18(14)11-22)12-2-5-15(20)6-3-12/h2-7,9,14,18-19H,8,10-11H2,1H3
InChIKeyUOXBEEVPLNVFES-UHFFFAOYSA-N
MW376.73 g/mol
LogP4.97
Rot. Bonds1

About 4-(4-bromophenyl)-6-chloro-2-methyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole

4-(4-bromophenyl)-6-chloro-2-methyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole (PubChem CID 70609400) has the molecular formula C19H19BrClN and a molecular weight of 376.73 g/mol. Its IUPAC name is 4-(4-bromophenyl)-6-chloro-2-methyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole.

Molecular Properties

Compound Name4-(4-bromophenyl)-6-chloro-2-methyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole
PubChem CID70609400
Molecular FormulaC19H19BrClN
Molecular Weight376.73 g/mol
Exact Mass375.04
IUPAC Name4-(4-bromophenyl)-6-chloro-2-methyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole
SMILESCN1CC2Cc3ccc(Cl)cc3C(c3ccc(Br)cc3)C2C1
InChIInChI=1S/C19H19BrClN/c1-22-10-14-8-13-4-7-16(21)9-17(13)19(18(14)11-22)12-2-5-15(20)6-3-12/h2-7,9,14,18-19H,8,10-11H2,1H3
InChIKeyUOXBEEVPLNVFES-UHFFFAOYSA-N
XLogP4.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.73
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-6-chloro-2-methyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole?
The IUPAC name of 4-(4-bromophenyl)-6-chloro-2-methyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole (CID 70609400) is 4-(4-bromophenyl)-6-chloro-2-methyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole.
What is the SMILES notation for 4-(4-bromophenyl)-6-chloro-2-methyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole?
The canonical SMILES for 4-(4-bromophenyl)-6-chloro-2-methyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole is CN1CC2Cc3ccc(Cl)cc3C(c3ccc(Br)cc3)C2C1.
What is the InChIKey of 4-(4-bromophenyl)-6-chloro-2-methyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole?
The InChIKey is UOXBEEVPLNVFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN/c1-22-10-14-8-13-4-7-16(21)9-17(13)19(18(14)11-22)12-2-5-15(20)6-3-12/h2-7,9,14,18-19H,8,10-11H2,1H3.
What are the key properties of 4-(4-bromophenyl)-6-chloro-2-methyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole?
4-(4-bromophenyl)-6-chloro-2-methyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole has a molecular weight of 376.73 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-6-chloro-2-methyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole is sourced from PubChem (CID 70609400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).