N'-hydroxy-1-(oxan-4-ylmethyl)pyrrole-2-carboximidamide

C11H17N3O2 — CID 114654757

IUPACN'-hydroxy-1-(oxan-4-ylmethyl)pyrrole-2-carboximidamide
SMILESN/C(=N/O)c1cccn1CC1CCOCC1
InChIInChI=1S/C11H17N3O2/c12-11(13-15)10-2-1-5-14(10)8-9-3-6-16-7-4-9/h1-2,5,9,15H,3-4,6-8H2,(H2,12,13)
InChIKeyCTBQTLOOJCDXLK-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.01
Rot. Bonds3

About N'-hydroxy-1-(oxan-4-ylmethyl)pyrrole-2-carboximidamide

N'-hydroxy-1-(oxan-4-ylmethyl)pyrrole-2-carboximidamide (PubChem CID 114654757) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is N'-hydroxy-1-(oxan-4-ylmethyl)pyrrole-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-(oxan-4-ylmethyl)pyrrole-2-carboximidamide
PubChem CID114654757
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC NameN'-hydroxy-1-(oxan-4-ylmethyl)pyrrole-2-carboximidamide
SMILESN/C(=N/O)c1cccn1CC1CCOCC1
InChIInChI=1S/C11H17N3O2/c12-11(13-15)10-2-1-5-14(10)8-9-3-6-16-7-4-9/h1-2,5,9,15H,3-4,6-8H2,(H2,12,13)
InChIKeyCTBQTLOOJCDXLK-UHFFFAOYSA-N
XLogP1.01
TPSA72.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.01
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'}

Analyze N'-hydroxy-1-(oxan-4-ylmethyl)pyrrole-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1-(oxan-4-ylmethyl)pyrrole-2-carboximidamide?
The IUPAC name of N'-hydroxy-1-(oxan-4-ylmethyl)pyrrole-2-carboximidamide (CID 114654757) is N'-hydroxy-1-(oxan-4-ylmethyl)pyrrole-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-(oxan-4-ylmethyl)pyrrole-2-carboximidamide?
The canonical SMILES for N'-hydroxy-1-(oxan-4-ylmethyl)pyrrole-2-carboximidamide is N/C(=N/O)c1cccn1CC1CCOCC1.
What is the InChIKey of N'-hydroxy-1-(oxan-4-ylmethyl)pyrrole-2-carboximidamide?
The InChIKey is CTBQTLOOJCDXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c12-11(13-15)10-2-1-5-14(10)8-9-3-6-16-7-4-9/h1-2,5,9,15H,3-4,6-8H2,(H2,12,13).
What are the key properties of N'-hydroxy-1-(oxan-4-ylmethyl)pyrrole-2-carboximidamide?
N'-hydroxy-1-(oxan-4-ylmethyl)pyrrole-2-carboximidamide has a molecular weight of 223.28 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1-(oxan-4-ylmethyl)pyrrole-2-carboximidamide is sourced from PubChem (CID 114654757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).