3-(2-chloro-2,5-dihydropyridin-3-yl)-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene

C12H12ClN3 — CID 123352142

IUPAC3-(2-chloro-2,5-dihydropyridin-3-yl)-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCn1[nH]c2ccc(C3=CCC=NC3Cl)cc21
InChIInChI=1S/C12H12ClN3/c1-16-11-7-8(4-5-10(11)15-16)9-3-2-6-14-12(9)13/h3-7,12,15H,2H2,1H3
InChIKeyLZIQHHQUORRQMW-UHFFFAOYSA-N
MW233.70 g/mol
LogP2.93
Rot. Bonds1

About 3-(2-chloro-2,5-dihydropyridin-3-yl)-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene

3-(2-chloro-2,5-dihydropyridin-3-yl)-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 123352142) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 3-(2-chloro-2,5-dihydropyridin-3-yl)-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-(2-chloro-2,5-dihydropyridin-3-yl)-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID123352142
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name3-(2-chloro-2,5-dihydropyridin-3-yl)-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCn1[nH]c2ccc(C3=CCC=NC3Cl)cc21
InChIInChI=1S/C12H12ClN3/c1-16-11-7-8(4-5-10(11)15-16)9-3-2-6-14-12(9)13/h3-7,12,15H,2H2,1H3
InChIKeyLZIQHHQUORRQMW-UHFFFAOYSA-N
XLogP2.93
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-2,5-dihydropyridin-3-yl)-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-(2-chloro-2,5-dihydropyridin-3-yl)-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene (CID 123352142) is 3-(2-chloro-2,5-dihydropyridin-3-yl)-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-(2-chloro-2,5-dihydropyridin-3-yl)-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-(2-chloro-2,5-dihydropyridin-3-yl)-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene is Cn1[nH]c2ccc(C3=CCC=NC3Cl)cc21.
What is the InChIKey of 3-(2-chloro-2,5-dihydropyridin-3-yl)-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is LZIQHHQUORRQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3/c1-16-11-7-8(4-5-10(11)15-16)9-3-2-6-14-12(9)13/h3-7,12,15H,2H2,1H3.
What are the key properties of 3-(2-chloro-2,5-dihydropyridin-3-yl)-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
3-(2-chloro-2,5-dihydropyridin-3-yl)-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 233.70 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-2,5-dihydropyridin-3-yl)-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 123352142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).