(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-carbonitrile

C18H16N2 — CID 10825256

IUPAC(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-carbonitrile
SMILESCN1CCc2cccc3c2[C@H]1Cc1cccc(C#N)c1-3
InChIInChI=1S/C18H16N2/c1-20-9-8-12-4-3-7-15-17-13(10-16(20)18(12)15)5-2-6-14(17)11-19/h2-7,16H,8-10H2,1H3/t16-/m1/s1
InChIKeyIOWHLLZHQXIVJB-MRXNPFEDSA-N
MW260.34 g/mol
LogP3.31
Rot. Bonds

About (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-carbonitrile

(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-carbonitrile (PubChem CID 10825256) has the molecular formula C18H16N2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-carbonitrile.

Molecular Properties

Compound Name(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-carbonitrile
PubChem CID10825256
Molecular FormulaC18H16N2
Molecular Weight260.34 g/mol
Exact Mass260.13
IUPAC Name(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-carbonitrile
SMILESCN1CCc2cccc3c2[C@H]1Cc1cccc(C#N)c1-3
InChIInChI=1S/C18H16N2/c1-20-9-8-12-4-3-7-15-17-13(10-16(20)18(12)15)5-2-6-14(17)11-19/h2-7,16H,8-10H2,1H3/t16-/m1/s1
InChIKeyIOWHLLZHQXIVJB-MRXNPFEDSA-N
XLogP3.31
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-carbonitrile?
The IUPAC name of (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-carbonitrile (CID 10825256) is (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-carbonitrile.
What is the SMILES notation for (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-carbonitrile?
The canonical SMILES for (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-carbonitrile is CN1CCc2cccc3c2[C@H]1Cc1cccc(C#N)c1-3.
What is the InChIKey of (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-carbonitrile?
The InChIKey is IOWHLLZHQXIVJB-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16N2/c1-20-9-8-12-4-3-7-15-17-13(10-16(20)18(12)15)5-2-6-14(17)11-19/h2-7,16H,8-10H2,1H3/t16-/m1/s1.
What are the key properties of (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-carbonitrile?
(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-carbonitrile has a molecular weight of 260.34 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-carbonitrile is sourced from PubChem (CID 10825256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).