1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C16H13BrN2O — CID 71501817

IUPAC1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#C[13c]1c2c(c(-c3ccc(Br)cc3)[nH]c1=O)CCCC2
InChIInChI=1S/C16H13BrN2O/c17-11-7-5-10(6-8-11)15-13-4-2-1-3-12(13)14(9-18)16(20)19-15/h5-8H,1-4H2,(H,19,20)/i14+1
InChIKeyQXPPCQMPMNFHLZ-UJKGMGNHSA-N
MW330.19 g/mol
LogP3.55
Rot. Bonds1

About 1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 71501817) has the molecular formula C16H13BrN2O and a molecular weight of 330.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID71501817
Molecular FormulaC16H13BrN2O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#C[13c]1c2c(c(-c3ccc(Br)cc3)[nH]c1=O)CCCC2
InChIInChI=1S/C16H13BrN2O/c17-11-7-5-10(6-8-11)15-13-4-2-1-3-12(13)14(9-18)16(20)19-15/h5-8H,1-4H2,(H,19,20)/i14+1
InChIKeyQXPPCQMPMNFHLZ-UJKGMGNHSA-N
XLogP3.55
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylphenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 15026822
methyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate
CID 71499554
1-[(4-bromophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 90137675
4,6-bis(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656390
(7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 99804668
4-(4-bromophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 947694
4-(4-methylphenyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile
CID 82087393
1-oxo-3-sulfanyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 83668138
1-(2-methylpropyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile
CID 661524
6-(4-hydroxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 71530939
(1R,9R)-6-(4-bromophenyl)-10,10-dimethyl-4-oxo-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile
CID 127030127
6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 11428801

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 71501817) is 1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is N#C[13c]1c2c(c(-c3ccc(Br)cc3)[nH]c1=O)CCCC2.
What is the InChIKey of 1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is QXPPCQMPMNFHLZ-UJKGMGNHSA-N. The full InChI is InChI=1S/C16H13BrN2O/c17-11-7-5-10(6-8-11)15-13-4-2-1-3-12(13)14(9-18)16(20)19-15/h5-8H,1-4H2,(H,19,20)/i14+1.
What are the key properties of 1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 330.19 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 71501817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).