1-methyl-5-methylsulfonyl-3,4-dihydro-2H-cinnoline

C10H14N2O2S — CID 66846445

IUPAC1-methyl-5-methylsulfonyl-3,4-dihydro-2H-cinnoline
SMILESCN1NCCc2c1cccc2S(C)(=O)=O
InChIInChI=1S/C10H14N2O2S/c1-12-9-4-3-5-10(15(2,13)14)8(9)6-7-11-12/h3-5,11H,6-7H2,1-2H3
InChIKeyBHKHEWDGXODQRU-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.59
Rot. Bonds1

About 1-methyl-5-methylsulfonyl-3,4-dihydro-2H-cinnoline

1-methyl-5-methylsulfonyl-3,4-dihydro-2H-cinnoline (PubChem CID 66846445) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-methyl-5-methylsulfonyl-3,4-dihydro-2H-cinnoline.

Molecular Properties

Compound Name1-methyl-5-methylsulfonyl-3,4-dihydro-2H-cinnoline
PubChem CID66846445
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name1-methyl-5-methylsulfonyl-3,4-dihydro-2H-cinnoline
SMILESCN1NCCc2c1cccc2S(C)(=O)=O
InChIInChI=1S/C10H14N2O2S/c1-12-9-4-3-5-10(15(2,13)14)8(9)6-7-11-12/h3-5,11H,6-7H2,1-2H3
InChIKeyBHKHEWDGXODQRU-UHFFFAOYSA-N
XLogP0.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-methylsulfonyl-3,4-dihydro-2H-cinnoline?
The IUPAC name of 1-methyl-5-methylsulfonyl-3,4-dihydro-2H-cinnoline (CID 66846445) is 1-methyl-5-methylsulfonyl-3,4-dihydro-2H-cinnoline.
What is the SMILES notation for 1-methyl-5-methylsulfonyl-3,4-dihydro-2H-cinnoline?
The canonical SMILES for 1-methyl-5-methylsulfonyl-3,4-dihydro-2H-cinnoline is CN1NCCc2c1cccc2S(C)(=O)=O.
What is the InChIKey of 1-methyl-5-methylsulfonyl-3,4-dihydro-2H-cinnoline?
The InChIKey is BHKHEWDGXODQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-12-9-4-3-5-10(15(2,13)14)8(9)6-7-11-12/h3-5,11H,6-7H2,1-2H3.
What are the key properties of 1-methyl-5-methylsulfonyl-3,4-dihydro-2H-cinnoline?
1-methyl-5-methylsulfonyl-3,4-dihydro-2H-cinnoline has a molecular weight of 226.30 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-methylsulfonyl-3,4-dihydro-2H-cinnoline is sourced from PubChem (CID 66846445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).