2-(3-bromophenyl)-4,4,8-trimethyl-2,3-dihydro-1H-quinoline-6-carbonitrile

C19H19BrN2 — CID 67289987

IUPAC2-(3-bromophenyl)-4,4,8-trimethyl-2,3-dihydro-1H-quinoline-6-carbonitrile
SMILESCc1cc(C#N)cc2c1NC(c1cccc(Br)c1)CC2(C)C
InChIInChI=1S/C19H19BrN2/c1-12-7-13(11-21)8-16-18(12)22-17(10-19(16,2)3)14-5-4-6-15(20)9-14/h4-9,17,22H,10H2,1-3H3
InChIKeyIFBASUXCDXCIGJ-UHFFFAOYSA-N
MW355.28 g/mol
LogP5.46
Rot. Bonds1

About 2-(3-bromophenyl)-4,4,8-trimethyl-2,3-dihydro-1H-quinoline-6-carbonitrile

2-(3-bromophenyl)-4,4,8-trimethyl-2,3-dihydro-1H-quinoline-6-carbonitrile (PubChem CID 67289987) has the molecular formula C19H19BrN2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4,4,8-trimethyl-2,3-dihydro-1H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-4,4,8-trimethyl-2,3-dihydro-1H-quinoline-6-carbonitrile
PubChem CID67289987
Molecular FormulaC19H19BrN2
Molecular Weight355.28 g/mol
Exact Mass354.07
IUPAC Name2-(3-bromophenyl)-4,4,8-trimethyl-2,3-dihydro-1H-quinoline-6-carbonitrile
SMILESCc1cc(C#N)cc2c1NC(c1cccc(Br)c1)CC2(C)C
InChIInChI=1S/C19H19BrN2/c1-12-7-13(11-21)8-16-18(12)22-17(10-19(16,2)3)14-5-4-6-15(20)9-14/h4-9,17,22H,10H2,1-3H3
InChIKeyIFBASUXCDXCIGJ-UHFFFAOYSA-N
XLogP5.46
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.28
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4,4,8-trimethyl-2,3-dihydro-1H-quinoline-6-carbonitrile?
The IUPAC name of 2-(3-bromophenyl)-4,4,8-trimethyl-2,3-dihydro-1H-quinoline-6-carbonitrile (CID 67289987) is 2-(3-bromophenyl)-4,4,8-trimethyl-2,3-dihydro-1H-quinoline-6-carbonitrile.
What is the SMILES notation for 2-(3-bromophenyl)-4,4,8-trimethyl-2,3-dihydro-1H-quinoline-6-carbonitrile?
The canonical SMILES for 2-(3-bromophenyl)-4,4,8-trimethyl-2,3-dihydro-1H-quinoline-6-carbonitrile is Cc1cc(C#N)cc2c1NC(c1cccc(Br)c1)CC2(C)C.
What is the InChIKey of 2-(3-bromophenyl)-4,4,8-trimethyl-2,3-dihydro-1H-quinoline-6-carbonitrile?
The InChIKey is IFBASUXCDXCIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2/c1-12-7-13(11-21)8-16-18(12)22-17(10-19(16,2)3)14-5-4-6-15(20)9-14/h4-9,17,22H,10H2,1-3H3.
What are the key properties of 2-(3-bromophenyl)-4,4,8-trimethyl-2,3-dihydro-1H-quinoline-6-carbonitrile?
2-(3-bromophenyl)-4,4,8-trimethyl-2,3-dihydro-1H-quinoline-6-carbonitrile has a molecular weight of 355.28 g/mol, XLogP of 5.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4,4,8-trimethyl-2,3-dihydro-1H-quinoline-6-carbonitrile is sourced from PubChem (CID 67289987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).