2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole

C11H12N2O2 — CID 18525449

IUPAC2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
SMILESCc1nc2cc3c(cc2[nH]1)OCCCO3
InChIInChI=1S/C11H12N2O2/c1-7-12-8-5-10-11(6-9(8)13-7)15-4-2-3-14-10/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyWDIQQFNYNJALRW-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.03
Rot. Bonds

About 2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole

2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole (PubChem CID 18525449) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole.

Molecular Properties

Compound Name2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
PubChem CID18525449
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
SMILESCc1nc2cc3c(cc2[nH]1)OCCCO3
InChIInChI=1S/C11H12N2O2/c1-7-12-8-5-10-11(6-9(8)13-7)15-4-2-3-14-10/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyWDIQQFNYNJALRW-UHFFFAOYSA-N
XLogP2.03
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
The IUPAC name of 2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole (CID 18525449) is 2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole.
What is the SMILES notation for 2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
The canonical SMILES for 2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole is Cc1nc2cc3c(cc2[nH]1)OCCCO3.
What is the InChIKey of 2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
The InChIKey is WDIQQFNYNJALRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-7-12-8-5-10-11(6-9(8)13-7)15-4-2-3-14-10/h5-6H,2-4H2,1H3,(H,12,13).
What are the key properties of 2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole has a molecular weight of 204.23 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole is sourced from PubChem (CID 18525449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).