3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid

C12H12N2O4 — CID 6484257

IUPAC3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid
SMILESO=C(O)CCc1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C12H12N2O4/c15-12(16)2-1-11-13-7-5-9-10(6-8(7)14-11)18-4-3-17-9/h5-6H,1-4H2,(H,13,14)(H,15,16)
InChIKeyLYQCPBLHVWPSSX-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.35
Rot. Bonds3

About 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid

3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid (PubChem CID 6484257) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid
PubChem CID6484257
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid
SMILESO=C(O)CCc1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C12H12N2O4/c15-12(16)2-1-11-13-7-5-9-10(6-8(7)14-11)18-4-3-17-9/h5-6H,1-4H2,(H,13,14)(H,15,16)
InChIKeyLYQCPBLHVWPSSX-UHFFFAOYSA-N
XLogP1.35
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid
CID 43114624
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanamide
CID 82354702
5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid
CID 43446742
2-[6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl(methyl)amino]acetic acid
CID 82336736
2-(3-methylbutyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 43349056
3-(5,6-dichloro-1H-benzimidazol-2-yl)propanoic acid
CID 13042082
6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethanamine;dihydrochloride
CID 167719364
N-[2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine
CID 82337151
2-(propan-2-yloxymethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 112603016
3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid
CID 79017254
4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoic acid
CID 82001975
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylpropan-1-amine
CID 81073274

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid (CID 6484257) is 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid is O=C(O)CCc1nc2cc3c(cc2[nH]1)OCCO3.
What is the InChIKey of 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid?
The InChIKey is LYQCPBLHVWPSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-12(16)2-1-11-13-7-5-9-10(6-8(7)14-11)18-4-3-17-9/h5-6H,1-4H2,(H,13,14)(H,15,16).
What are the key properties of 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid?
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid has a molecular weight of 248.24 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 6484257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).