2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

C22H18BrN3O2 — CID 10137889

IUPAC2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)nc3c2CCc2ccccc2-3)cc(Br)c1OC
InChIInChI=1S/C22H18BrN3O2/c1-27-18-10-13(9-17(23)21(18)28-2)19-15-8-7-12-5-3-4-6-14(12)20(15)26-22(25)16(19)11-24/h3-6,9-10H,7-8H2,1-2H3,(H2,25,26)
InChIKeyMIRYRLVBWRPGRS-UHFFFAOYSA-N
MW436.31 g/mol
LogP4.75
Rot. Bonds3

About 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile (PubChem CID 10137889) has the molecular formula C22H18BrN3O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
PubChem CID10137889
Molecular FormulaC22H18BrN3O2
Molecular Weight436.31 g/mol
Exact Mass435.06
IUPAC Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)nc3c2CCc2ccccc2-3)cc(Br)c1OC
InChIInChI=1S/C22H18BrN3O2/c1-27-18-10-13(9-17(23)21(18)28-2)19-15-8-7-12-5-3-4-6-14(12)20(15)26-22(25)16(19)11-24/h3-6,9-10H,7-8H2,1-2H3,(H2,25,26)
InChIKeyMIRYRLVBWRPGRS-UHFFFAOYSA-N
XLogP4.75
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile (CID 10137889) is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile is COc1cc(-c2c(C#N)c(N)nc3c2CCc2ccccc2-3)cc(Br)c1OC.
What is the InChIKey of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
The InChIKey is MIRYRLVBWRPGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2/c1-27-18-10-13(9-17(23)21(18)28-2)19-15-8-7-12-5-3-4-6-14(12)20(15)26-22(25)16(19)11-24/h3-6,9-10H,7-8H2,1-2H3,(H2,25,26).
What are the key properties of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile has a molecular weight of 436.31 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile is sourced from PubChem (CID 10137889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).