2-(4-chlorobutoxy)-3-methylquinoxaline

C13H15ClN2O — CID 139626429

IUPAC2-(4-chlorobutoxy)-3-methylquinoxaline
SMILESCc1nc2ccccc2nc1OCCCCCl
InChIInChI=1S/C13H15ClN2O/c1-10-13(17-9-5-4-8-14)16-12-7-3-2-6-11(12)15-10/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyROBHTTLSJGGSRB-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.34
Rot. Bonds5

About 2-(4-chlorobutoxy)-3-methylquinoxaline

2-(4-chlorobutoxy)-3-methylquinoxaline (PubChem CID 139626429) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-(4-chlorobutoxy)-3-methylquinoxaline.

Molecular Properties

Compound Name2-(4-chlorobutoxy)-3-methylquinoxaline
PubChem CID139626429
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-(4-chlorobutoxy)-3-methylquinoxaline
SMILESCc1nc2ccccc2nc1OCCCCCl
InChIInChI=1S/C13H15ClN2O/c1-10-13(17-9-5-4-8-14)16-12-7-3-2-6-11(12)15-10/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyROBHTTLSJGGSRB-UHFFFAOYSA-N
XLogP3.34
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutoxy)-3-methylquinoxaline?
The IUPAC name of 2-(4-chlorobutoxy)-3-methylquinoxaline (CID 139626429) is 2-(4-chlorobutoxy)-3-methylquinoxaline.
What is the SMILES notation for 2-(4-chlorobutoxy)-3-methylquinoxaline?
The canonical SMILES for 2-(4-chlorobutoxy)-3-methylquinoxaline is Cc1nc2ccccc2nc1OCCCCCl.
What is the InChIKey of 2-(4-chlorobutoxy)-3-methylquinoxaline?
The InChIKey is ROBHTTLSJGGSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-10-13(17-9-5-4-8-14)16-12-7-3-2-6-11(12)15-10/h2-3,6-7H,4-5,8-9H2,1H3.
What are the key properties of 2-(4-chlorobutoxy)-3-methylquinoxaline?
2-(4-chlorobutoxy)-3-methylquinoxaline has a molecular weight of 250.73 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutoxy)-3-methylquinoxaline is sourced from PubChem (CID 139626429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).