3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid

C13H14N2O4 — CID 43114624

IUPAC3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid
SMILESO=C(O)CCc1nc2cc3c(cc2[nH]1)OCCCO3
InChIInChI=1S/C13H14N2O4/c16-13(17)3-2-12-14-8-6-10-11(7-9(8)15-12)19-5-1-4-18-10/h6-7H,1-5H2,(H,14,15)(H,16,17)
InChIKeyGBASAQAPNAPNED-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.74
Rot. Bonds3

About 3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid

3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid (PubChem CID 43114624) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid
PubChem CID43114624
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid
SMILESO=C(O)CCc1nc2cc3c(cc2[nH]1)OCCCO3
InChIInChI=1S/C13H14N2O4/c16-13(17)3-2-12-14-8-6-10-11(7-9(8)15-12)19-5-1-4-18-10/h6-7H,1-5H2,(H,14,15)(H,16,17)
InChIKeyGBASAQAPNAPNED-UHFFFAOYSA-N
XLogP1.74
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid (CID 43114624) is 3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid is O=C(O)CCc1nc2cc3c(cc2[nH]1)OCCCO3.
What is the InChIKey of 3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid?
The InChIKey is GBASAQAPNAPNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-13(17)3-2-12-14-8-6-10-11(7-9(8)15-12)19-5-1-4-18-10/h6-7H,1-5H2,(H,14,15)(H,16,17).
What are the key properties of 3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid?
3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 43114624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).