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

C12H13N3O4 — CID 82562894

IUPAC2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylamino)propanoic acid
SMILESCC(Nc1nc2cc3c(cc2[nH]1)OCCO3)C(=O)O
InChIInChI=1S/C12H13N3O4/c1-6(11(16)17)13-12-14-7-4-9-10(5-8(7)15-12)19-3-2-18-9/h4-6H,2-3H2,1H3,(H,16,17)(H2,13,14,15)
InChIKeyBZTHVYPFUKUJPT-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.22
Rot. Bonds3

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

2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylamino)propanoic acid (PubChem CID 82562894) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylamino)propanoic acid
PubChem CID82562894
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylamino)propanoic acid
SMILESCC(Nc1nc2cc3c(cc2[nH]1)OCCO3)C(=O)O
InChIInChI=1S/C12H13N3O4/c1-6(11(16)17)13-12-14-7-4-9-10(5-8(7)15-12)19-3-2-18-9/h4-6H,2-3H2,1H3,(H,16,17)(H2,13,14,15)
InChIKeyBZTHVYPFUKUJPT-UHFFFAOYSA-N
XLogP1.22
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541903
(2R)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541904
2-(1-cyclopropylethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 83154943
(1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol
CID 66264284
2-(1-pyrrolidin-1-ylethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 82336593
N-[1-(4-methoxyphenyl)ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
CID 82562813
2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid
CID 82563190
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid
CID 6484257
N-cyclopropyl-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
CID 82562780
N-[(2-methylsulfonylphenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine
CID 82564503
2-(3-methylbutyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 43349056
1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine
CID 43114491

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylamino)propanoic acid?
The IUPAC name of 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylamino)propanoic acid (CID 82562894) is 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylamino)propanoic acid.
What is the SMILES notation for 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylamino)propanoic acid?
The canonical SMILES for 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylamino)propanoic acid is CC(Nc1nc2cc3c(cc2[nH]1)OCCO3)C(=O)O.
What is the InChIKey of 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylamino)propanoic acid?
The InChIKey is BZTHVYPFUKUJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-6(11(16)17)13-12-14-7-4-9-10(5-8(7)15-12)19-3-2-18-9/h4-6H,2-3H2,1H3,(H,16,17)(H2,13,14,15).
What are the key properties of 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylamino)propanoic acid?
2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylamino)propanoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylamino)propanoic acid is sourced from PubChem (CID 82562894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).