(6aR)-2-bromo-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

C17H16BrN — CID 67001257

IUPAC(6aR)-2-bromo-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
SMILESCN1CCc2cc(Br)cc3c2[C@H]1Cc1ccccc1-3
InChIInChI=1S/C17H16BrN/c1-19-7-6-12-8-13(18)10-15-14-5-3-2-4-11(14)9-16(19)17(12)15/h2-5,8,10,16H,6-7,9H2,1H3/t16-/m1/s1
InChIKeyLAUWGKXGLYZTCU-MRXNPFEDSA-N
MW314.23 g/mol
LogP4.20
Rot. Bonds

About (6aR)-2-bromo-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

(6aR)-2-bromo-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline (PubChem CID 67001257) has the molecular formula C17H16BrN and a molecular weight of 314.23 g/mol. Its IUPAC name is (6aR)-2-bromo-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline.

Molecular Properties

Compound Name(6aR)-2-bromo-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
PubChem CID67001257
Molecular FormulaC17H16BrN
Molecular Weight314.23 g/mol
Exact Mass313.05
IUPAC Name(6aR)-2-bromo-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
SMILESCN1CCc2cc(Br)cc3c2[C@H]1Cc1ccccc1-3
InChIInChI=1S/C17H16BrN/c1-19-7-6-12-8-13(18)10-15-14-5-3-2-4-11(14)9-16(19)17(12)15/h2-5,8,10,16H,6-7,9H2,1H3/t16-/m1/s1
InChIKeyLAUWGKXGLYZTCU-MRXNPFEDSA-N
XLogP4.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6aR)-2-bromo-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline?
The IUPAC name of (6aR)-2-bromo-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline (CID 67001257) is (6aR)-2-bromo-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline.
What is the SMILES notation for (6aR)-2-bromo-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline?
The canonical SMILES for (6aR)-2-bromo-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline is CN1CCc2cc(Br)cc3c2[C@H]1Cc1ccccc1-3.
What is the InChIKey of (6aR)-2-bromo-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline?
The InChIKey is LAUWGKXGLYZTCU-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16BrN/c1-19-7-6-12-8-13(18)10-15-14-5-3-2-4-11(14)9-16(19)17(12)15/h2-5,8,10,16H,6-7,9H2,1H3/t16-/m1/s1.
What are the key properties of (6aR)-2-bromo-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline?
(6aR)-2-bromo-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline has a molecular weight of 314.23 g/mol, XLogP of 4.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-2-bromo-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline is sourced from PubChem (CID 67001257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).