2-[2-[4-(bromomethyl)phenyl]ethynyl]naphthalene

C19H13Br — CID 170457112

IUPAC2-[2-[4-(bromomethyl)phenyl]ethynyl]naphthalene
SMILESBrCc1ccc(C#Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C19H13Br/c20-14-17-9-6-15(7-10-17)5-8-16-11-12-18-3-1-2-4-19(18)13-16/h1-4,6-7,9-13H,14H2
InChIKeyQGOFKAGHTKDVLB-UHFFFAOYSA-N
MW321.22 g/mol
LogP5.13
Rot. Bonds1

About 2-[2-[4-(bromomethyl)phenyl]ethynyl]naphthalene

2-[2-[4-(bromomethyl)phenyl]ethynyl]naphthalene (PubChem CID 170457112) has the molecular formula C19H13Br and a molecular weight of 321.22 g/mol. Its IUPAC name is 2-[2-[4-(bromomethyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2-[2-[4-(bromomethyl)phenyl]ethynyl]naphthalene
PubChem CID170457112
Molecular FormulaC19H13Br
Molecular Weight321.22 g/mol
Exact Mass320.02
IUPAC Name2-[2-[4-(bromomethyl)phenyl]ethynyl]naphthalene
SMILESBrCc1ccc(C#Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C19H13Br/c20-14-17-9-6-15(7-10-17)5-8-16-11-12-18-3-1-2-4-19(18)13-16/h1-4,6-7,9-13H,14H2
InChIKeyQGOFKAGHTKDVLB-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.22
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)naphthalene;hydrobromide
CID 158623865
2-(2-phenylethynyl)anthracene
CID 143875510
2-[[4-(bromomethyl)phenyl]sulfanylmethyl]naphthalene
CID 172559837
9,10-bis(2-naphthalen-2-ylethynyl)anthracene
CID 101489340
2-[2-(4-isocyanophenyl)ethynyl]naphthalene
CID 123559812
2-(2-naphthalen-2-ylethynyl)-6-[(E)-2-[6-(2-naphthalen-2-ylethynyl)naphthalen-2-yl]ethenyl]naphthalene
CID 59413225
2-[4-(bromomethyl)phenyl]sulfonylnaphthalene
CID 54331291
N-[1-[4-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]acetamide
CID 66634823
4-naphthalen-2-ylbut-3-ynenitrile
CID 170474971
2-bromobutane;2-(bromomethyl)naphthalene
CID 145476439
trimethyl(2-naphthalen-2-ylethynyl)silane
CID 12579656
2-[4-(bromomethyl)phenyl]-5-naphthalen-2-yl-1,3,4-oxadiazole
CID 141345170

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(bromomethyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 2-[2-[4-(bromomethyl)phenyl]ethynyl]naphthalene (CID 170457112) is 2-[2-[4-(bromomethyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2-[2-[4-(bromomethyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 2-[2-[4-(bromomethyl)phenyl]ethynyl]naphthalene is BrCc1ccc(C#Cc2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[2-[4-(bromomethyl)phenyl]ethynyl]naphthalene?
The InChIKey is QGOFKAGHTKDVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br/c20-14-17-9-6-15(7-10-17)5-8-16-11-12-18-3-1-2-4-19(18)13-16/h1-4,6-7,9-13H,14H2.
What are the key properties of 2-[2-[4-(bromomethyl)phenyl]ethynyl]naphthalene?
2-[2-[4-(bromomethyl)phenyl]ethynyl]naphthalene has a molecular weight of 321.22 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(bromomethyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 170457112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).