3-[6-[(4-bromophenyl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]propanenitrile

C18H17BrN4 — CID 2818385

IUPAC3-[6-[(4-bromophenyl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]propanenitrile
SMILESN#CCCN1CCCc2cc(/N=N/c3ccc(Br)cc3)ccc21
InChIInChI=1S/C18H17BrN4/c19-15-4-6-16(7-5-15)21-22-17-8-9-18-14(13-17)3-1-11-23(18)12-2-10-20/h4-9,13H,1-3,11-12H2/b22-21+
InChIKeyOXRLDECFFIIXET-QURGRASLSA-N
MW369.27 g/mol
LogP5.53
Rot. Bonds4

About 3-[6-[(4-bromophenyl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]propanenitrile

3-[6-[(4-bromophenyl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]propanenitrile (PubChem CID 2818385) has the molecular formula C18H17BrN4 and a molecular weight of 369.27 g/mol. Its IUPAC name is 3-[6-[(4-bromophenyl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-[(4-bromophenyl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]propanenitrile
PubChem CID2818385
Molecular FormulaC18H17BrN4
Molecular Weight369.27 g/mol
Exact Mass368.06
IUPAC Name3-[6-[(4-bromophenyl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]propanenitrile
SMILESN#CCCN1CCCc2cc(/N=N/c3ccc(Br)cc3)ccc21
InChIInChI=1S/C18H17BrN4/c19-15-4-6-16(7-5-15)21-22-17-8-9-18-14(13-17)3-1-11-23(18)12-2-10-20/h4-9,13H,1-3,11-12H2/b22-21+
InChIKeyOXRLDECFFIIXET-QURGRASLSA-N
XLogP5.53
TPSA51.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.27
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-bromophenyl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]propanenitrile?
The IUPAC name of 3-[6-[(4-bromophenyl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]propanenitrile (CID 2818385) is 3-[6-[(4-bromophenyl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-[(4-bromophenyl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-[(4-bromophenyl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]propanenitrile is N#CCCN1CCCc2cc(/N=N/c3ccc(Br)cc3)ccc21.
What is the InChIKey of 3-[6-[(4-bromophenyl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]propanenitrile?
The InChIKey is OXRLDECFFIIXET-QURGRASLSA-N. The full InChI is InChI=1S/C18H17BrN4/c19-15-4-6-16(7-5-15)21-22-17-8-9-18-14(13-17)3-1-11-23(18)12-2-10-20/h4-9,13H,1-3,11-12H2/b22-21+.
What are the key properties of 3-[6-[(4-bromophenyl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]propanenitrile?
3-[6-[(4-bromophenyl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]propanenitrile has a molecular weight of 369.27 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-bromophenyl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]propanenitrile is sourced from PubChem (CID 2818385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).