5-[(2-carbamoylaziridin-1-yl)methyl]-6-oxo-1H-pyridine-2-carboxylic acid

C10H11N3O4 — CID 21241779

IUPAC5-[(2-carbamoylaziridin-1-yl)methyl]-6-oxo-1H-pyridine-2-carboxylic acid
SMILESNC(=O)C1CN1Cc1ccc(C(=O)O)[nH]c1=O
InChIInChI=1S/C10H11N3O4/c11-8(14)7-4-13(7)3-5-1-2-6(10(16)17)12-9(5)15/h1-2,7H,3-4H2,(H2,11,14)(H,12,15)(H,16,17)
InChIKeyXKQQBEDIPGVROX-UHFFFAOYSA-N
MW237.21 g/mol
LogP-1.26
Rot. Bonds4

About 5-[(2-carbamoylaziridin-1-yl)methyl]-6-oxo-1H-pyridine-2-carboxylic acid

5-[(2-carbamoylaziridin-1-yl)methyl]-6-oxo-1H-pyridine-2-carboxylic acid (PubChem CID 21241779) has the molecular formula C10H11N3O4 and a molecular weight of 237.21 g/mol. Its IUPAC name is 5-[(2-carbamoylaziridin-1-yl)methyl]-6-oxo-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-carbamoylaziridin-1-yl)methyl]-6-oxo-1H-pyridine-2-carboxylic acid
PubChem CID21241779
Molecular FormulaC10H11N3O4
Molecular Weight237.21 g/mol
Exact Mass237.07
IUPAC Name5-[(2-carbamoylaziridin-1-yl)methyl]-6-oxo-1H-pyridine-2-carboxylic acid
SMILESNC(=O)C1CN1Cc1ccc(C(=O)O)[nH]c1=O
InChIInChI=1S/C10H11N3O4/c11-8(14)7-4-13(7)3-5-1-2-6(10(16)17)12-9(5)15/h1-2,7H,3-4H2,(H2,11,14)(H,12,15)(H,16,17)
InChIKeyXKQQBEDIPGVROX-UHFFFAOYSA-N
XLogP-1.26
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-carbamoylaziridin-1-yl)methyl]-6-oxo-1H-pyridine-2-carboxylic acid?
The IUPAC name of 5-[(2-carbamoylaziridin-1-yl)methyl]-6-oxo-1H-pyridine-2-carboxylic acid (CID 21241779) is 5-[(2-carbamoylaziridin-1-yl)methyl]-6-oxo-1H-pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(2-carbamoylaziridin-1-yl)methyl]-6-oxo-1H-pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(2-carbamoylaziridin-1-yl)methyl]-6-oxo-1H-pyridine-2-carboxylic acid is NC(=O)C1CN1Cc1ccc(C(=O)O)[nH]c1=O.
What is the InChIKey of 5-[(2-carbamoylaziridin-1-yl)methyl]-6-oxo-1H-pyridine-2-carboxylic acid?
The InChIKey is XKQQBEDIPGVROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4/c11-8(14)7-4-13(7)3-5-1-2-6(10(16)17)12-9(5)15/h1-2,7H,3-4H2,(H2,11,14)(H,12,15)(H,16,17).
What are the key properties of 5-[(2-carbamoylaziridin-1-yl)methyl]-6-oxo-1H-pyridine-2-carboxylic acid?
5-[(2-carbamoylaziridin-1-yl)methyl]-6-oxo-1H-pyridine-2-carboxylic acid has a molecular weight of 237.21 g/mol, XLogP of -1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-carbamoylaziridin-1-yl)methyl]-6-oxo-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 21241779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).