2-amino-4-(3,5-dibromo-2-hydroxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C16H13Br2N3O — CID 137127502

IUPAC2-amino-4-(3,5-dibromo-2-hydroxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1cc(Br)cc(Br)c1O)CCCC2
InChIInChI=1S/C16H13Br2N3O/c17-8-5-10(15(22)12(18)6-8)14-9-3-1-2-4-13(9)21-16(20)11(14)7-19/h5-6,22H,1-4H2,(H2,20,21)
InChIKeyPYTDYAQREOQGGS-UHFFFAOYSA-N
MW423.11 g/mol
LogP4.31
Rot. Bonds1

About 2-amino-4-(3,5-dibromo-2-hydroxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(3,5-dibromo-2-hydroxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 137127502) has the molecular formula C16H13Br2N3O and a molecular weight of 423.11 g/mol. Its IUPAC name is 2-amino-4-(3,5-dibromo-2-hydroxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,5-dibromo-2-hydroxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID137127502
Molecular FormulaC16H13Br2N3O
Molecular Weight423.11 g/mol
Exact Mass420.94
IUPAC Name2-amino-4-(3,5-dibromo-2-hydroxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1cc(Br)cc(Br)c1O)CCCC2
InChIInChI=1S/C16H13Br2N3O/c17-8-5-10(15(22)12(18)6-8)14-9-3-1-2-4-13(9)21-16(20)11(14)7-19/h5-6,22H,1-4H2,(H2,20,21)
InChIKeyPYTDYAQREOQGGS-UHFFFAOYSA-N
XLogP4.31
TPSA82.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.11
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(5-bromo-2-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4635818
2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 679342
2-amino-4-(2,5-dimethylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4635452
2-amino-4-(4-bromo-5-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 1078801
2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 5156796
2-amino-4-(3-hydroxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 82119478
2-amino-4-(3-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4528748
2-amino-4-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4635461
2-amino-4-(1-benzothiophen-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 135121504
2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 662688
2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5153636
2-amino-4-(4-ethylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 4636171

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,5-dibromo-2-hydroxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,5-dibromo-2-hydroxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 137127502) is 2-amino-4-(3,5-dibromo-2-hydroxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,5-dibromo-2-hydroxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,5-dibromo-2-hydroxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(N)nc2c(c1-c1cc(Br)cc(Br)c1O)CCCC2.
What is the InChIKey of 2-amino-4-(3,5-dibromo-2-hydroxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is PYTDYAQREOQGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2N3O/c17-8-5-10(15(22)12(18)6-8)14-9-3-1-2-4-13(9)21-16(20)11(14)7-19/h5-6,22H,1-4H2,(H2,20,21).
What are the key properties of 2-amino-4-(3,5-dibromo-2-hydroxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(3,5-dibromo-2-hydroxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 423.11 g/mol, XLogP of 4.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,5-dibromo-2-hydroxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 137127502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).