3,6-diamino-2,3-dihydro-1-benzofuran-7-carboxylic acid

C9H10N2O3 — CID 55296349

IUPAC3,6-diamino-2,3-dihydro-1-benzofuran-7-carboxylic acid
SMILESNc1ccc2c(c1C(=O)O)OCC2N
InChIInChI=1S/C9H10N2O3/c10-5-2-1-4-6(11)3-14-8(4)7(5)9(12)13/h1-2,6H,3,10-11H2,(H,12,13)
InChIKeyBDYGNZSWXIPLNO-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.36
Rot. Bonds1

About 3,6-diamino-2,3-dihydro-1-benzofuran-7-carboxylic acid

3,6-diamino-2,3-dihydro-1-benzofuran-7-carboxylic acid (PubChem CID 55296349) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3,6-diamino-2,3-dihydro-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name3,6-diamino-2,3-dihydro-1-benzofuran-7-carboxylic acid
PubChem CID55296349
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name3,6-diamino-2,3-dihydro-1-benzofuran-7-carboxylic acid
SMILESNc1ccc2c(c1C(=O)O)OCC2N
InChIInChI=1S/C9H10N2O3/c10-5-2-1-4-6(11)3-14-8(4)7(5)9(12)13/h1-2,6H,3,10-11H2,(H,12,13)
InChIKeyBDYGNZSWXIPLNO-UHFFFAOYSA-N
XLogP0.36
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The IUPAC name of 3,6-diamino-2,3-dihydro-1-benzofuran-7-carboxylic acid (CID 55296349) is 3,6-diamino-2,3-dihydro-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 3,6-diamino-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 3,6-diamino-2,3-dihydro-1-benzofuran-7-carboxylic acid is Nc1ccc2c(c1C(=O)O)OCC2N.
What is the InChIKey of 3,6-diamino-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The InChIKey is BDYGNZSWXIPLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c10-5-2-1-4-6(11)3-14-8(4)7(5)9(12)13/h1-2,6H,3,10-11H2,(H,12,13).
What are the key properties of 3,6-diamino-2,3-dihydro-1-benzofuran-7-carboxylic acid?
3,6-diamino-2,3-dihydro-1-benzofuran-7-carboxylic acid has a molecular weight of 194.19 g/mol, XLogP of 0.36, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2,3-dihydro-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 55296349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).