3-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one

C17H19N2O3+ — CID 13145315

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one
SMILESC[n+]1[nH]c2c(c(=O)c1Cc1ccc3c(c1)OCO3)CCCC2
InChIInChI=1S/C17H18N2O3/c1-19-14(17(20)12-4-2-3-5-13(12)18-19)8-11-6-7-15-16(9-11)22-10-21-15/h6-7,9H,2-5,8,10H2,1H3/p+1
InChIKeyLBQGJPSXFYDROK-UHFFFAOYSA-O
MW299.35 g/mol
LogP1.40
Rot. Bonds2

About 3-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one

3-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one (PubChem CID 13145315) has the molecular formula C17H19N2O3+ and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one
PubChem CID13145315
Molecular FormulaC17H19N2O3+
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one
SMILESC[n+]1[nH]c2c(c(=O)c1Cc1ccc3c(c1)OCO3)CCCC2
InChIInChI=1S/C17H18N2O3/c1-19-14(17(20)12-4-2-3-5-13(12)18-19)8-11-6-7-15-16(9-11)22-10-21-15/h6-7,9H,2-5,8,10H2,1H3/p+1
InChIKeyLBQGJPSXFYDROK-UHFFFAOYSA-O
XLogP1.40
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one
CID 13145309
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5,6,7,8-tetrahydrocinnolin-4-one
CID 13145316
5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole
CID 153168719
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one
CID 104687362
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
CID 72927177
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
2-(1,3-benzodioxol-5-ylmethyl)-1H-azepine
CID 70636242
4-(1,3-benzodioxol-5-ylmethylsulfanyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1177212
5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one
CID 104687565

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one (CID 13145315) is 3-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one is C[n+]1[nH]c2c(c(=O)c1Cc1ccc3c(c1)OCO3)CCCC2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one?
The InChIKey is LBQGJPSXFYDROK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N2O3/c1-19-14(17(20)12-4-2-3-5-13(12)18-19)8-11-6-7-15-16(9-11)22-10-21-15/h6-7,9H,2-5,8,10H2,1H3/p+1.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one has a molecular weight of 299.35 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one is sourced from PubChem (CID 13145315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).