2-chloro-3-methyl-1,8a-dihydroquinoxalin-1-ium

C9H10ClN2+ — CID 163808024

IUPAC2-chloro-3-methyl-1,8a-dihydroquinoxalin-1-ium
SMILESCC1=C(Cl)[NH2+]C2C=CC=CC2=N1
InChIInChI=1S/C9H9ClN2/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5,8,12H,1H3/p+1
InChIKeyNKTKTHVDSANWHT-UHFFFAOYSA-O
MW181.65 g/mol
LogP0.93
Rot. Bonds

About 2-chloro-3-methyl-1,8a-dihydroquinoxalin-1-ium

2-chloro-3-methyl-1,8a-dihydroquinoxalin-1-ium (PubChem CID 163808024) has the molecular formula C9H10ClN2+ and a molecular weight of 181.65 g/mol. Its IUPAC name is 2-chloro-3-methyl-1,8a-dihydroquinoxalin-1-ium.

Molecular Properties

Compound Name2-chloro-3-methyl-1,8a-dihydroquinoxalin-1-ium
PubChem CID163808024
Molecular FormulaC9H10ClN2+
Molecular Weight181.65 g/mol
Exact Mass181.05
IUPAC Name2-chloro-3-methyl-1,8a-dihydroquinoxalin-1-ium
SMILESCC1=C(Cl)[NH2+]C2C=CC=CC2=N1
InChIInChI=1S/C9H9ClN2/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5,8,12H,1H3/p+1
InChIKeyNKTKTHVDSANWHT-UHFFFAOYSA-O
XLogP0.93
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.65
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-1,8a-dihydroquinoxalin-1-ium?
The IUPAC name of 2-chloro-3-methyl-1,8a-dihydroquinoxalin-1-ium (CID 163808024) is 2-chloro-3-methyl-1,8a-dihydroquinoxalin-1-ium.
What is the SMILES notation for 2-chloro-3-methyl-1,8a-dihydroquinoxalin-1-ium?
The canonical SMILES for 2-chloro-3-methyl-1,8a-dihydroquinoxalin-1-ium is CC1=C(Cl)[NH2+]C2C=CC=CC2=N1.
What is the InChIKey of 2-chloro-3-methyl-1,8a-dihydroquinoxalin-1-ium?
The InChIKey is NKTKTHVDSANWHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9ClN2/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5,8,12H,1H3/p+1.
What are the key properties of 2-chloro-3-methyl-1,8a-dihydroquinoxalin-1-ium?
2-chloro-3-methyl-1,8a-dihydroquinoxalin-1-ium has a molecular weight of 181.65 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-1,8a-dihydroquinoxalin-1-ium is sourced from PubChem (CID 163808024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).