5-methyl-1,3-benzodioxole;1-methylnaphthalene;2-methylnaphthalene;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methyl-3H-pyrrole;4-methyl-2H-pyrrole;toluene

C75H84N8O2 — CID 158435401

IUPAC5-methyl-1,3-benzodioxole;1-methylnaphthalene;2-methylnaphthalene;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methyl-3H-pyrrole;4-methyl-2H-pyrrole;toluene
SMILESCC1=CCN=C1.CC1=NC=CC1.Cc1ccc2c(c1)OCO2.Cc1ccc2ccccc2c1.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccn[nH]1
InChIInChI=1S/2C11H10.C8H8O2.2C7H8.2C6H7N.C5H6N2.2C5H7N.C4H6N2/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-6-2-3-7-8(4-6)10-5-9-7;2*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-2-4-6-7-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-4-2-3-5-6-4/h2*2-8H,1H3;2-4H,5H2,1H3;2*2-6H,1H3;2*2-5H,1H3;2-4H,1H3;2*2,4H,3H2,1H3;2-3H,1H3,(H,5,6)
InChIKeyHCDWBCDJBHGJOU-UHFFFAOYSA-N
MW1129.55 g/mol
LogP18.68
Rot. Bonds

About 5-methyl-1,3-benzodioxole;1-methylnaphthalene;2-methylnaphthalene;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methyl-3H-pyrrole;4-methyl-2H-pyrrole;toluene

5-methyl-1,3-benzodioxole;1-methylnaphthalene;2-methylnaphthalene;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methyl-3H-pyrrole;4-methyl-2H-pyrrole;toluene (PubChem CID 158435401) has the molecular formula C75H84N8O2 and a molecular weight of 1129.55 g/mol. Its IUPAC name is 5-methyl-1,3-benzodioxole;1-methylnaphthalene;2-methylnaphthalene;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methyl-3H-pyrrole;4-methyl-2H-pyrrole;toluene.

Molecular Properties

Compound Name5-methyl-1,3-benzodioxole;1-methylnaphthalene;2-methylnaphthalene;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methyl-3H-pyrrole;4-methyl-2H-pyrrole;toluene
PubChem CID158435401
Molecular FormulaC75H84N8O2
Molecular Weight1129.55 g/mol
Exact Mass1128.67
IUPAC Name5-methyl-1,3-benzodioxole;1-methylnaphthalene;2-methylnaphthalene;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methyl-3H-pyrrole;4-methyl-2H-pyrrole;toluene
SMILESCC1=CCN=C1.CC1=NC=CC1.Cc1ccc2c(c1)OCO2.Cc1ccc2ccccc2c1.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccn[nH]1
InChIInChI=1S/2C11H10.C8H8O2.2C7H8.2C6H7N.C5H6N2.2C5H7N.C4H6N2/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-6-2-3-7-8(4-6)10-5-9-7;2*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-2-4-6-7-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-4-2-3-5-6-4/h2*2-8H,1H3;2-4H,5H2,1H3;2*2-6H,1H3;2*2-5H,1H3;2-4H,1H3;2*2,4H,3H2,1H3;2-3H,1H3,(H,5,6)
InChIKeyHCDWBCDJBHGJOU-UHFFFAOYSA-N
XLogP18.68
TPSA123.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.55
LogP ≤ 518.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-methyl-1,3-benzodioxole;1-methylnaphthalene;2-methylnaphthalene;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methyl-3H-pyrrole;4-methyl-2H-pyrrole;toluene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole
CID 22978132
8-{[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
CID 25285421
4-[1-[[5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]pyridine
CID 25286681
3-(1,3-Benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 28249729
3-(1,3-Benzodioxol-5-yl)-5-(pyridin-4-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 42290451
3-pyridin-4-yl-1H-[1,3]benzodioxolo[5,6-g]indazole
CID 21535724
3-pyridin-4-yl-4,5-dihydro-1H-[1,3]benzodioxolo[6,5-g]indazole
CID 21535747
6-(1,3-Benzodioxol-5-yl)-6-phenyl-3-pyridin-2-yl-1,7-dihydroindazole
CID 21930060
6-(1,3-Benzodioxol-5-yl)-6-phenyl-3-pyridin-4-yl-1,7-dihydroindazole
CID 21930081
6-(1,3-Benzodioxol-5-yl)-6-phenyl-3-pyridin-3-yl-1,7-dihydroindazole
CID 21930083
4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]pyridine;4-[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]pyridine
CID 69454322
3-[2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole
CID 91123646

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,3-benzodioxole;1-methylnaphthalene;2-methylnaphthalene;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methyl-3H-pyrrole;4-methyl-2H-pyrrole;toluene?
The IUPAC name of 5-methyl-1,3-benzodioxole;1-methylnaphthalene;2-methylnaphthalene;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methyl-3H-pyrrole;4-methyl-2H-pyrrole;toluene (CID 158435401) is 5-methyl-1,3-benzodioxole;1-methylnaphthalene;2-methylnaphthalene;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methyl-3H-pyrrole;4-methyl-2H-pyrrole;toluene.
What is the SMILES notation for 5-methyl-1,3-benzodioxole;1-methylnaphthalene;2-methylnaphthalene;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methyl-3H-pyrrole;4-methyl-2H-pyrrole;toluene?
The canonical SMILES for 5-methyl-1,3-benzodioxole;1-methylnaphthalene;2-methylnaphthalene;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methyl-3H-pyrrole;4-methyl-2H-pyrrole;toluene is CC1=CCN=C1.CC1=NC=CC1.Cc1ccc2c(c1)OCO2.Cc1ccc2ccccc2c1.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccn[nH]1.
What is the InChIKey of 5-methyl-1,3-benzodioxole;1-methylnaphthalene;2-methylnaphthalene;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methyl-3H-pyrrole;4-methyl-2H-pyrrole;toluene?
The InChIKey is HCDWBCDJBHGJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H10.C8H8O2.2C7H8.2C6H7N.C5H6N2.2C5H7N.C4H6N2/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-6-2-3-7-8(4-6)10-5-9-7;2*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-2-4-6-7-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-4-2-3-5-6-4/h2*2-8H,1H3;2-4H,5H2,1H3;2*2-6H,1H3;2*2-5H,1H3;2-4H,1H3;2*2,4H,3H2,1H3;2-3H,1H3,(H,5,6).
What are the key properties of 5-methyl-1,3-benzodioxole;1-methylnaphthalene;2-methylnaphthalene;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methyl-3H-pyrrole;4-methyl-2H-pyrrole;toluene?
5-methyl-1,3-benzodioxole;1-methylnaphthalene;2-methylnaphthalene;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methyl-3H-pyrrole;4-methyl-2H-pyrrole;toluene has a molecular weight of 1129.55 g/mol, XLogP of 18.68, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3-benzodioxole;1-methylnaphthalene;2-methylnaphthalene;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methyl-3H-pyrrole;4-methyl-2H-pyrrole;toluene is sourced from PubChem (CID 158435401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).