2-(2-bromoethynyl)naphthalene;3-methoxyprop-2-enoic acid

C16H13BrO3 — CID 67737883

IUPAC2-(2-bromoethynyl)naphthalene;3-methoxyprop-2-enoic acid
SMILESBrC#Cc1ccc2ccccc2c1.COC=CC(=O)O
InChIInChI=1S/C12H7Br.C4H6O3/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10;1-7-3-2-4(5)6/h1-6,9H;2-3H,1H3,(H,5,6)
InChIKeyPKXFQFJNQBBPLS-UHFFFAOYSA-N
MW333.18 g/mol
LogP3.77
Rot. Bonds2

About 2-(2-bromoethynyl)naphthalene;3-methoxyprop-2-enoic acid

2-(2-bromoethynyl)naphthalene;3-methoxyprop-2-enoic acid (PubChem CID 67737883) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is 2-(2-bromoethynyl)naphthalene;3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-(2-bromoethynyl)naphthalene;3-methoxyprop-2-enoic acid
PubChem CID67737883
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Name2-(2-bromoethynyl)naphthalene;3-methoxyprop-2-enoic acid
SMILESBrC#Cc1ccc2ccccc2c1.COC=CC(=O)O
InChIInChI=1S/C12H7Br.C4H6O3/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10;1-7-3-2-4(5)6/h1-6,9H;2-3H,1H3,(H,5,6)
InChIKeyPKXFQFJNQBBPLS-UHFFFAOYSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethynyl)naphthalene;3-methoxyprop-2-enoic acid?
The IUPAC name of 2-(2-bromoethynyl)naphthalene;3-methoxyprop-2-enoic acid (CID 67737883) is 2-(2-bromoethynyl)naphthalene;3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-(2-bromoethynyl)naphthalene;3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-(2-bromoethynyl)naphthalene;3-methoxyprop-2-enoic acid is BrC#Cc1ccc2ccccc2c1.COC=CC(=O)O.
What is the InChIKey of 2-(2-bromoethynyl)naphthalene;3-methoxyprop-2-enoic acid?
The InChIKey is PKXFQFJNQBBPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br.C4H6O3/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10;1-7-3-2-4(5)6/h1-6,9H;2-3H,1H3,(H,5,6).
What are the key properties of 2-(2-bromoethynyl)naphthalene;3-methoxyprop-2-enoic acid?
2-(2-bromoethynyl)naphthalene;3-methoxyprop-2-enoic acid has a molecular weight of 333.18 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethynyl)naphthalene;3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67737883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).