1-(3-bromoprop-1-ynyl)naphthalene

C13H9Br — CID 15099231

IUPAC1-(3-bromoprop-1-ynyl)naphthalene
SMILESBrCC#Cc1cccc2ccccc12
InChIInChI=1S/C13H9Br/c14-10-4-8-12-7-3-6-11-5-1-2-9-13(11)12/h1-3,5-7,9H,10H2
InChIKeyLHDMQJTYLOVTPS-UHFFFAOYSA-N
MW245.12 g/mol
LogP3.59
Rot. Bonds

About 1-(3-bromoprop-1-ynyl)naphthalene

1-(3-bromoprop-1-ynyl)naphthalene (PubChem CID 15099231) has the molecular formula C13H9Br and a molecular weight of 245.12 g/mol. Its IUPAC name is 1-(3-bromoprop-1-ynyl)naphthalene.

Molecular Properties

Compound Name1-(3-bromoprop-1-ynyl)naphthalene
PubChem CID15099231
Molecular FormulaC13H9Br
Molecular Weight245.12 g/mol
Exact Mass243.99
IUPAC Name1-(3-bromoprop-1-ynyl)naphthalene
SMILESBrCC#Cc1cccc2ccccc12
InChIInChI=1S/C13H9Br/c14-10-4-8-12-7-3-6-11-5-1-2-9-13(11)12/h1-3,5-7,9H,10H2
InChIKeyLHDMQJTYLOVTPS-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoprop-1-ynyl)naphthalene?
The IUPAC name of 1-(3-bromoprop-1-ynyl)naphthalene (CID 15099231) is 1-(3-bromoprop-1-ynyl)naphthalene.
What is the SMILES notation for 1-(3-bromoprop-1-ynyl)naphthalene?
The canonical SMILES for 1-(3-bromoprop-1-ynyl)naphthalene is BrCC#Cc1cccc2ccccc12.
What is the InChIKey of 1-(3-bromoprop-1-ynyl)naphthalene?
The InChIKey is LHDMQJTYLOVTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br/c14-10-4-8-12-7-3-6-11-5-1-2-9-13(11)12/h1-3,5-7,9H,10H2.
What are the key properties of 1-(3-bromoprop-1-ynyl)naphthalene?
1-(3-bromoprop-1-ynyl)naphthalene has a molecular weight of 245.12 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoprop-1-ynyl)naphthalene is sourced from PubChem (CID 15099231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).