4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile

C18H10BrN — CID 122449091

IUPAC4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile
SMILESN#Cc1ccc(C#CCC#Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H10BrN/c19-18-12-10-16(11-13-18)5-3-1-2-4-15-6-8-17(14-20)9-7-15/h6-13H,1H2
InChIKeySSCMAYNXRZTVHS-UHFFFAOYSA-N
MW320.19 g/mol
LogP4.11
Rot. Bonds

About 4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile

4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile (PubChem CID 122449091) has the molecular formula C18H10BrN and a molecular weight of 320.19 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile
PubChem CID122449091
Molecular FormulaC18H10BrN
Molecular Weight320.19 g/mol
Exact Mass319.00
IUPAC Name4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile
SMILESN#Cc1ccc(C#CCC#Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H10BrN/c19-18-12-10-16(11-13-18)5-3-1-2-4-15-6-8-17(14-20)9-7-15/h6-13H,1H2
InChIKeySSCMAYNXRZTVHS-UHFFFAOYSA-N
XLogP4.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-bromoprop-1-ynyl)benzonitrile
CID 86204167
3-(4-bromophenyl)prop-2-yne-1-thiol
CID 169487574
1-bromo-4-(4-bromobut-1-ynyl)benzene
CID 170467111
4-[3-(4-bromophenyl)-5-(4-cyanophenyl)phenyl]benzonitrile
CID 90126936
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 102018905
4-(4-cyanophenyl)but-3-ynoic acid
CID 91875085
1-[3-(4-bromophenyl)prop-2-ynyl]cyclopentan-1-ol
CID 126847551
4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile
CID 2341546
4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile
CID 91877251
3-[4-(4-bromophenoxy)phenyl]prop-2-yn-1-ol
CID 21322306
1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene
CID 87702091

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile?
The IUPAC name of 4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile (CID 122449091) is 4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile.
What is the SMILES notation for 4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile?
The canonical SMILES for 4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile is N#Cc1ccc(C#CCC#Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile?
The InChIKey is SSCMAYNXRZTVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrN/c19-18-12-10-16(11-13-18)5-3-1-2-4-15-6-8-17(14-20)9-7-15/h6-13H,1H2.
What are the key properties of 4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile?
4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile has a molecular weight of 320.19 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile is sourced from PubChem (CID 122449091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).