2-amino-4-bromoquinoline-3-carbonitrile;2-amino-4-(4-methylphenyl)quinoline-3-carbonitrile

C27H19BrN6 — CID 22663524

IUPAC2-amino-4-bromoquinoline-3-carbonitrile;2-amino-4-(4-methylphenyl)quinoline-3-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(N)nc3ccccc23)cc1.N#Cc1c(N)nc2ccccc2c1Br
InChIInChI=1S/C17H13N3.C10H6BrN3/c1-11-6-8-12(9-7-11)16-13-4-2-3-5-15(13)20-17(19)14(16)10-18;11-9-6-3-1-2-4-8(6)14-10(13)7(9)5-12/h2-9H,1H3,(H2,19,20);1-4H,(H2,13,14)
InChIKeyNJNBUVMUYFLHCL-UHFFFAOYSA-N
MW507.40 g/mol
LogP6.12
Rot. Bonds1

About 2-amino-4-bromoquinoline-3-carbonitrile;2-amino-4-(4-methylphenyl)quinoline-3-carbonitrile

2-amino-4-bromoquinoline-3-carbonitrile;2-amino-4-(4-methylphenyl)quinoline-3-carbonitrile (PubChem CID 22663524) has the molecular formula C27H19BrN6 and a molecular weight of 507.40 g/mol. Its IUPAC name is 2-amino-4-bromoquinoline-3-carbonitrile;2-amino-4-(4-methylphenyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-bromoquinoline-3-carbonitrile;2-amino-4-(4-methylphenyl)quinoline-3-carbonitrile
PubChem CID22663524
Molecular FormulaC27H19BrN6
Molecular Weight507.40 g/mol
Exact Mass506.09
IUPAC Name2-amino-4-bromoquinoline-3-carbonitrile;2-amino-4-(4-methylphenyl)quinoline-3-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(N)nc3ccccc23)cc1.N#Cc1c(N)nc2ccccc2c1Br
InChIInChI=1S/C17H13N3.C10H6BrN3/c1-11-6-8-12(9-7-11)16-13-4-2-3-5-15(13)20-17(19)14(16)10-18;11-9-6-3-1-2-4-8(6)14-10(13)7(9)5-12/h2-9H,1H3,(H2,19,20);1-4H,(H2,13,14)
InChIKeyNJNBUVMUYFLHCL-UHFFFAOYSA-N
XLogP6.12
TPSA125.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.40
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromoquinoline-3-carbonitrile;2-amino-4-(4-methylphenyl)quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-bromoquinoline-3-carbonitrile;2-amino-4-(4-methylphenyl)quinoline-3-carbonitrile (CID 22663524) is 2-amino-4-bromoquinoline-3-carbonitrile;2-amino-4-(4-methylphenyl)quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-bromoquinoline-3-carbonitrile;2-amino-4-(4-methylphenyl)quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-bromoquinoline-3-carbonitrile;2-amino-4-(4-methylphenyl)quinoline-3-carbonitrile is Cc1ccc(-c2c(C#N)c(N)nc3ccccc23)cc1.N#Cc1c(N)nc2ccccc2c1Br.
What is the InChIKey of 2-amino-4-bromoquinoline-3-carbonitrile;2-amino-4-(4-methylphenyl)quinoline-3-carbonitrile?
The InChIKey is NJNBUVMUYFLHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3.C10H6BrN3/c1-11-6-8-12(9-7-11)16-13-4-2-3-5-15(13)20-17(19)14(16)10-18;11-9-6-3-1-2-4-8(6)14-10(13)7(9)5-12/h2-9H,1H3,(H2,19,20);1-4H,(H2,13,14).
What are the key properties of 2-amino-4-bromoquinoline-3-carbonitrile;2-amino-4-(4-methylphenyl)quinoline-3-carbonitrile?
2-amino-4-bromoquinoline-3-carbonitrile;2-amino-4-(4-methylphenyl)quinoline-3-carbonitrile has a molecular weight of 507.40 g/mol, XLogP of 6.12, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromoquinoline-3-carbonitrile;2-amino-4-(4-methylphenyl)quinoline-3-carbonitrile is sourced from PubChem (CID 22663524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).