1-(2,3-dihydro-1-benzofuran-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide

C14H17N3O3 — CID 77036122

IUPAC1-(2,3-dihydro-1-benzofuran-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1C(=O)C1COc2ccccc21
InChIInChI=1S/C14H17N3O3/c15-13(16-19)11-5-3-7-17(11)14(18)10-8-20-12-6-2-1-4-9(10)12/h1-2,4,6,10-11,19H,3,5,7-8H2,(H2,15,16)
InChIKeyKUTAQJZSPMQUKE-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.90
Rot. Bonds2

About 1-(2,3-dihydro-1-benzofuran-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide

1-(2,3-dihydro-1-benzofuran-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide (PubChem CID 77036122) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide
PubChem CID77036122
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-(2,3-dihydro-1-benzofuran-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1C(=O)C1COc2ccccc21
InChIInChI=1S/C14H17N3O3/c15-13(16-19)11-5-3-7-17(11)14(18)10-8-20-12-6-2-1-4-9(10)12/h1-2,4,6,10-11,19H,3,5,7-8H2,(H2,15,16)
InChIKeyKUTAQJZSPMQUKE-UHFFFAOYSA-N
XLogP0.90
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide (CID 77036122) is 1-(2,3-dihydro-1-benzofuran-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide is NC(=NO)C1CCCN1C(=O)C1COc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The InChIKey is KUTAQJZSPMQUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-13(16-19)11-5-3-7-17(11)14(18)10-8-20-12-6-2-1-4-9(10)12/h1-2,4,6,10-11,19H,3,5,7-8H2,(H2,15,16).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide?
1-(2,3-dihydro-1-benzofuran-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide has a molecular weight of 275.31 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide is sourced from PubChem (CID 77036122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).