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

C11H10N2O3 — CID 63771989

IUPAC1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole-2-carbaldehyde
SMILESO=Cc1nc2cc3c(cc2[nH]1)OCCCO3
InChIInChI=1S/C11H10N2O3/c14-6-11-12-7-4-9-10(5-8(7)13-11)16-3-1-2-15-9/h4-6H,1-3H2,(H,12,13)
InChIKeyWTTMOUCHKAGPIF-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.54
Rot. Bonds1

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

1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole-2-carbaldehyde (PubChem CID 63771989) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole-2-carbaldehyde.

Molecular Properties

Compound Name1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole-2-carbaldehyde
PubChem CID63771989
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole-2-carbaldehyde
SMILESO=Cc1nc2cc3c(cc2[nH]1)OCCCO3
InChIInChI=1S/C11H10N2O3/c14-6-11-12-7-4-9-10(5-8(7)13-11)16-3-1-2-15-9/h4-6H,1-3H2,(H,12,13)
InChIKeyWTTMOUCHKAGPIF-UHFFFAOYSA-N
XLogP1.54
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 18525449
5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid
CID 43446742
3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid
CID 43114624
(1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol
CID 66264284
1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine
CID 43114491
2-(1-chloroethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 43115281
N-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-ylmethyl)cyclopropanamine
CID 60834882
2-(4-fluorophenyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 43168735
2-(2-methylbutan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 62679966
2-(oxolan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 43168748
3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)cyclohexan-1-amine
CID 63044200
6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethanamine;dihydrochloride
CID 167719364

Frequently Asked Questions

What is the IUPAC name of 1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole-2-carbaldehyde?
The IUPAC name of 1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole-2-carbaldehyde (CID 63771989) is 1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole-2-carbaldehyde.
What is the SMILES notation for 1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole-2-carbaldehyde?
The canonical SMILES for 1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole-2-carbaldehyde is O=Cc1nc2cc3c(cc2[nH]1)OCCCO3.
What is the InChIKey of 1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole-2-carbaldehyde?
The InChIKey is WTTMOUCHKAGPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c14-6-11-12-7-4-9-10(5-8(7)13-11)16-3-1-2-15-9/h4-6H,1-3H2,(H,12,13).
What are the key properties of 1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole-2-carbaldehyde?
1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole-2-carbaldehyde has a molecular weight of 218.21 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole-2-carbaldehyde is sourced from PubChem (CID 63771989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).