2-amino-4-(4-bromophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C18H19BrN4O — CID 5100187

IUPAC2-amino-4-(4-bromophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCN(C)N1C(N)=C(C#N)C(c2ccc(Br)cc2)C2=C1CCCC2=O
InChIInChI=1S/C18H19BrN4O/c1-22(2)23-14-4-3-5-15(24)17(14)16(13(10-20)18(23)21)11-6-8-12(19)9-7-11/h6-9,16H,3-5,21H2,1-2H3
InChIKeyPHMYFGQJEZNORV-UHFFFAOYSA-N
MW387.28 g/mol
LogP3.03
Rot. Bonds2

About 2-amino-4-(4-bromophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(4-bromophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 5100187) has the molecular formula C18H19BrN4O and a molecular weight of 387.28 g/mol. Its IUPAC name is 2-amino-4-(4-bromophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID5100187
Molecular FormulaC18H19BrN4O
Molecular Weight387.28 g/mol
Exact Mass386.07
IUPAC Name2-amino-4-(4-bromophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCN(C)N1C(N)=C(C#N)C(c2ccc(Br)cc2)C2=C1CCCC2=O
InChIInChI=1S/C18H19BrN4O/c1-22(2)23-14-4-3-5-15(24)17(14)16(13(10-20)18(23)21)11-6-8-12(19)9-7-11/h6-9,16H,3-5,21H2,1-2H3
InChIKeyPHMYFGQJEZNORV-UHFFFAOYSA-N
XLogP3.03
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-bromophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 5100187) is 2-amino-4-(4-bromophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-bromophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CN(C)N1C(N)=C(C#N)C(c2ccc(Br)cc2)C2=C1CCCC2=O.
What is the InChIKey of 2-amino-4-(4-bromophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is PHMYFGQJEZNORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O/c1-22(2)23-14-4-3-5-15(24)17(14)16(13(10-20)18(23)21)11-6-8-12(19)9-7-11/h6-9,16H,3-5,21H2,1-2H3.
What are the key properties of 2-amino-4-(4-bromophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(4-bromophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 387.28 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 5100187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).