2-(1-chloroethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole

C12H13ClN2O2 — CID 43115281

IUPAC2-(1-chloroethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
SMILESCC(Cl)c1nc2cc3c(cc2[nH]1)OCCCO3
InChIInChI=1S/C12H13ClN2O2/c1-7(13)12-14-8-5-10-11(6-9(8)15-12)17-4-2-3-16-10/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeyIYDOPRICJQUELR-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.02
Rot. Bonds1

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

2-(1-chloroethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole (PubChem CID 43115281) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
PubChem CID43115281
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-(1-chloroethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
SMILESCC(Cl)c1nc2cc3c(cc2[nH]1)OCCCO3
InChIInChI=1S/C12H13ClN2O2/c1-7(13)12-14-8-5-10-11(6-9(8)15-12)17-4-2-3-16-10/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeyIYDOPRICJQUELR-UHFFFAOYSA-N
XLogP3.02
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine
CID 43114491
(1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol
CID 66264284
3-methyl-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)butan-1-amine
CID 43114498
N-[1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethyl]propan-1-amine
CID 63023474
2-(1-cyclopropylethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 83154943
2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 18525449
2-(1-pyrrolidin-1-ylethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 82336593
2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-3-methylbutan-1-amine
CID 65220910
2-(2-methylbutan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 62679966
4-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)pentan-1-amine
CID 104683311
1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole-2-carbaldehyde
CID 63771989
2-(4-fluorophenyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 43168735

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole (CID 43115281) is 2-(1-chloroethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole is CC(Cl)c1nc2cc3c(cc2[nH]1)OCCCO3.
What is the InChIKey of 2-(1-chloroethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
The InChIKey is IYDOPRICJQUELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-7(13)12-14-8-5-10-11(6-9(8)15-12)17-4-2-3-16-10/h5-7H,2-4H2,1H3,(H,14,15).
What are the key properties of 2-(1-chloroethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
2-(1-chloroethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole has a molecular weight of 252.70 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole is sourced from PubChem (CID 43115281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).