2-chloro-3-methyl-1,8a-dihydroquinoxaline

C9H9ClN2 — CID 163808025

IUPAC2-chloro-3-methyl-1,8a-dihydroquinoxaline
SMILESCC1=C(Cl)NC2C=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
InChIKeyNKTKTHVDSANWHT-UHFFFAOYSA-N
MW180.64 g/mol
LogP1.95
Rot. Bonds

About 2-chloro-3-methyl-1,8a-dihydroquinoxaline

2-chloro-3-methyl-1,8a-dihydroquinoxaline (PubChem CID 163808025) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is 2-chloro-3-methyl-1,8a-dihydroquinoxaline.

Molecular Properties

Compound Name2-chloro-3-methyl-1,8a-dihydroquinoxaline
PubChem CID163808025
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name2-chloro-3-methyl-1,8a-dihydroquinoxaline
SMILESCC1=C(Cl)NC2C=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
InChIKeyNKTKTHVDSANWHT-UHFFFAOYSA-N
XLogP1.95
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-phenyl-1,8a-dihydroquinoxaline
CID 134416710
1,9a-dihydro-1,5-benzodiazepin-2-one
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2,3-bis(4-naphthalen-2-ylphenyl)-1,8a-dihydroquinoxaline
CID 166995314
ethane;2-propan-2-yl-2,7a-dihydro-1H-benzimidazole
CID 177037156
6-methyl-4aH-carbazole
CID 91727607
(3aR)-3-chloro-3aH-indazole
CID 7057718
14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene
CID 118615429
2-amino-5-chloro-4aH-quinazolin-4-one
CID 73186122
5,10a-dihydro-4aH-benzo[b][1,4]benzodiazepine
CID 173062828
24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene
CID 144984771
10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene
CID 145027901
21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene
CID 145027876

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-1,8a-dihydroquinoxaline?
The IUPAC name of 2-chloro-3-methyl-1,8a-dihydroquinoxaline (CID 163808025) is 2-chloro-3-methyl-1,8a-dihydroquinoxaline.
What is the SMILES notation for 2-chloro-3-methyl-1,8a-dihydroquinoxaline?
The canonical SMILES for 2-chloro-3-methyl-1,8a-dihydroquinoxaline is CC1=C(Cl)NC2C=CC=CC2=N1.
What is the InChIKey of 2-chloro-3-methyl-1,8a-dihydroquinoxaline?
The InChIKey is NKTKTHVDSANWHT-UHFFFAOYSA-N. 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.
What are the key properties of 2-chloro-3-methyl-1,8a-dihydroquinoxaline?
2-chloro-3-methyl-1,8a-dihydroquinoxaline has a molecular weight of 180.64 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-1,8a-dihydroquinoxaline is sourced from PubChem (CID 163808025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).