1-methyl-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-b]pyrrol-1-ium

C18H16NO+ — CID 164756849

IUPAC1-methyl-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-b]pyrrol-1-ium
SMILESCc1ccccc1C1=[N+](C)c2c(oc3ccccc23)C1
InChIInChI=1S/C18H16NO/c1-12-7-3-4-8-13(12)15-11-17-18(19(15)2)14-9-5-6-10-16(14)20-17/h3-10H,11H2,1-2H3/q+1
InChIKeyXRSHUSYSXWODET-UHFFFAOYSA-N
MW262.33 g/mol
LogP4.06
Rot. Bonds1

About 1-methyl-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-b]pyrrol-1-ium

1-methyl-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-b]pyrrol-1-ium (PubChem CID 164756849) has the molecular formula C18H16NO+ and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-methyl-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-b]pyrrol-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-b]pyrrol-1-ium
PubChem CID164756849
Molecular FormulaC18H16NO+
Molecular Weight262.33 g/mol
Exact Mass262.12
IUPAC Name1-methyl-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-b]pyrrol-1-ium
SMILESCc1ccccc1C1=[N+](C)c2c(oc3ccccc23)C1
InChIInChI=1S/C18H16NO/c1-12-7-3-4-8-13(12)15-11-17-18(19(15)2)14-9-5-6-10-16(14)20-17/h3-10H,11H2,1-2H3/q+1
InChIKeyXRSHUSYSXWODET-UHFFFAOYSA-N
XLogP4.06
TPSA16.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(2-methylphenyl)-[1]benzofuro[2,3-d][1,3]oxazol-3-ium
CID 164756828
2-methyl-1-(2-methylphenyl)-[1]benzofuro[3,2-c]pyridin-2-ium
CID 90880561
2-(2-methylphenyl)dibenzofuran
CID 118188503
1,3-bis(2-methylphenyl)-2-benzofuran
CID 59096365
2-(2-methylphenyl)chromen-4-one
CID 776385
3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium
CID 155610288
4-dibenzofuran-3-yl-1-methyl-2,6-bis(2-methylphenyl)pyridin-1-ium
CID 170244640
3-methyl-2-(2-methylphenyl)-[1]benzofuro[3,2-g][1,3]benzoxazol-3-ium
CID 169309271
13-methyl-8,12-dioxatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11(15),13-hexaene
CID 58931547
16,25-dimethyl-17,24-bis(2-methylphenyl)-6,35-dioxanonacyclo[25.11.0.02,14.05,13.07,12.015,20.021,26.028,36.029,34]octatriaconta-1(27),2(14),3,5(13),7,9,11,15(20),16,18,21(26),22,24,28(36),29,31,33,37-octadecaene
CID 146383205
16,25-dimethyl-17,24-bis(2-methylphenyl)-5,36-dioxanonacyclo[25.11.0.02,14.04,12.06,11.015,20.021,26.029,37.030,35]octatriaconta-1(27),2(14),3,6,8,10,12,15(20),16,18,21(26),22,24,28,30,32,34,37-octadecaene
CID 146383193
4-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzofuro[2,3-c]pyridin-2-ium
CID 171459284

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-b]pyrrol-1-ium?
The IUPAC name of 1-methyl-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-b]pyrrol-1-ium (CID 164756849) is 1-methyl-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-b]pyrrol-1-ium.
What is the SMILES notation for 1-methyl-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-b]pyrrol-1-ium?
The canonical SMILES for 1-methyl-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-b]pyrrol-1-ium is Cc1ccccc1C1=[N+](C)c2c(oc3ccccc23)C1.
What is the InChIKey of 1-methyl-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-b]pyrrol-1-ium?
The InChIKey is XRSHUSYSXWODET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16NO/c1-12-7-3-4-8-13(12)15-11-17-18(19(15)2)14-9-5-6-10-16(14)20-17/h3-10H,11H2,1-2H3/q+1.
What are the key properties of 1-methyl-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-b]pyrrol-1-ium?
1-methyl-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-b]pyrrol-1-ium has a molecular weight of 262.33 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-b]pyrrol-1-ium is sourced from PubChem (CID 164756849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).