N-hydroxy-N'-(2-hydroxyethyl)-2-oxochromene-4-carboximidamide

C12H12N2O4 — CID 10776918

IUPACN-hydroxy-N'-(2-hydroxyethyl)-2-oxochromene-4-carboximidamide
SMILESO=c1cc(/C(=N/CCO)NO)c2ccccc2o1
InChIInChI=1S/C12H12N2O4/c15-6-5-13-12(14-17)9-7-11(16)18-10-4-2-1-3-8(9)10/h1-4,7,15,17H,5-6H2,(H,13,14)
InChIKeyBKQQVAFJHHKVMK-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.51
Rot. Bonds3

About N-hydroxy-N'-(2-hydroxyethyl)-2-oxochromene-4-carboximidamide

N-hydroxy-N'-(2-hydroxyethyl)-2-oxochromene-4-carboximidamide (PubChem CID 10776918) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is N-hydroxy-N'-(2-hydroxyethyl)-2-oxochromene-4-carboximidamide.

Molecular Properties

Compound NameN-hydroxy-N'-(2-hydroxyethyl)-2-oxochromene-4-carboximidamide
PubChem CID10776918
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC NameN-hydroxy-N'-(2-hydroxyethyl)-2-oxochromene-4-carboximidamide
SMILESO=c1cc(/C(=N/CCO)NO)c2ccccc2o1
InChIInChI=1S/C12H12N2O4/c15-6-5-13-12(14-17)9-7-11(16)18-10-4-2-1-3-8(9)10/h1-4,7,15,17H,5-6H2,(H,13,14)
InChIKeyBKQQVAFJHHKVMK-UHFFFAOYSA-N
XLogP0.51
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N-hydroxy-N'-(2-hydroxyethyl)-2-oxochromene-4-carboximidamide?
The IUPAC name of N-hydroxy-N'-(2-hydroxyethyl)-2-oxochromene-4-carboximidamide (CID 10776918) is N-hydroxy-N'-(2-hydroxyethyl)-2-oxochromene-4-carboximidamide.
What is the SMILES notation for N-hydroxy-N'-(2-hydroxyethyl)-2-oxochromene-4-carboximidamide?
The canonical SMILES for N-hydroxy-N'-(2-hydroxyethyl)-2-oxochromene-4-carboximidamide is O=c1cc(/C(=N/CCO)NO)c2ccccc2o1.
What is the InChIKey of N-hydroxy-N'-(2-hydroxyethyl)-2-oxochromene-4-carboximidamide?
The InChIKey is BKQQVAFJHHKVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-6-5-13-12(14-17)9-7-11(16)18-10-4-2-1-3-8(9)10/h1-4,7,15,17H,5-6H2,(H,13,14).
What are the key properties of N-hydroxy-N'-(2-hydroxyethyl)-2-oxochromene-4-carboximidamide?
N-hydroxy-N'-(2-hydroxyethyl)-2-oxochromene-4-carboximidamide has a molecular weight of 248.24 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N'-(2-hydroxyethyl)-2-oxochromene-4-carboximidamide is sourced from PubChem (CID 10776918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).