1-[3-chloro-2-(chloromethyl)phenyl]-4-methyl-2,3-dihydroquinoxaline

C16H16Cl2N2 — CID 63779312

IUPAC1-[3-chloro-2-(chloromethyl)phenyl]-4-methyl-2,3-dihydroquinoxaline
SMILESCN1CCN(c2cccc(Cl)c2CCl)c2ccccc21
InChIInChI=1S/C16H16Cl2N2/c1-19-9-10-20(16-7-3-2-6-15(16)19)14-8-4-5-13(18)12(14)11-17/h2-8H,9-11H2,1H3
InChIKeyNBTVXNGJMZMMRQ-UHFFFAOYSA-N
MW307.22 g/mol
LogP4.67
Rot. Bonds2

About 1-[3-chloro-2-(chloromethyl)phenyl]-4-methyl-2,3-dihydroquinoxaline

1-[3-chloro-2-(chloromethyl)phenyl]-4-methyl-2,3-dihydroquinoxaline (PubChem CID 63779312) has the molecular formula C16H16Cl2N2 and a molecular weight of 307.22 g/mol. Its IUPAC name is 1-[3-chloro-2-(chloromethyl)phenyl]-4-methyl-2,3-dihydroquinoxaline.

Molecular Properties

Compound Name1-[3-chloro-2-(chloromethyl)phenyl]-4-methyl-2,3-dihydroquinoxaline
PubChem CID63779312
Molecular FormulaC16H16Cl2N2
Molecular Weight307.22 g/mol
Exact Mass306.07
IUPAC Name1-[3-chloro-2-(chloromethyl)phenyl]-4-methyl-2,3-dihydroquinoxaline
SMILESCN1CCN(c2cccc(Cl)c2CCl)c2ccccc21
InChIInChI=1S/C16H16Cl2N2/c1-19-9-10-20(16-7-3-2-6-15(16)19)14-8-4-5-13(18)12(14)11-17/h2-8H,9-11H2,1H3
InChIKeyNBTVXNGJMZMMRQ-UHFFFAOYSA-N
XLogP4.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(chloromethyl)phenyl]-4-methyl-2,3-dihydroquinoxaline?
The IUPAC name of 1-[3-chloro-2-(chloromethyl)phenyl]-4-methyl-2,3-dihydroquinoxaline (CID 63779312) is 1-[3-chloro-2-(chloromethyl)phenyl]-4-methyl-2,3-dihydroquinoxaline.
What is the SMILES notation for 1-[3-chloro-2-(chloromethyl)phenyl]-4-methyl-2,3-dihydroquinoxaline?
The canonical SMILES for 1-[3-chloro-2-(chloromethyl)phenyl]-4-methyl-2,3-dihydroquinoxaline is CN1CCN(c2cccc(Cl)c2CCl)c2ccccc21.
What is the InChIKey of 1-[3-chloro-2-(chloromethyl)phenyl]-4-methyl-2,3-dihydroquinoxaline?
The InChIKey is NBTVXNGJMZMMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2/c1-19-9-10-20(16-7-3-2-6-15(16)19)14-8-4-5-13(18)12(14)11-17/h2-8H,9-11H2,1H3.
What are the key properties of 1-[3-chloro-2-(chloromethyl)phenyl]-4-methyl-2,3-dihydroquinoxaline?
1-[3-chloro-2-(chloromethyl)phenyl]-4-methyl-2,3-dihydroquinoxaline has a molecular weight of 307.22 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(chloromethyl)phenyl]-4-methyl-2,3-dihydroquinoxaline is sourced from PubChem (CID 63779312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).