N-(1-benzofuran-2-carbonyl)-2-cyanoaziridine-1-carboxamide

C13H9N3O3 — CID 21162016

IUPACN-(1-benzofuran-2-carbonyl)-2-cyanoaziridine-1-carboxamide
SMILESN#CC1CN1C(=O)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C13H9N3O3/c14-6-9-7-16(9)13(18)15-12(17)11-5-8-3-1-2-4-10(8)19-11/h1-5,9H,7H2,(H,15,17,18)
InChIKeyOBTMEZBTSFQIPA-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.49
Rot. Bonds1

About N-(1-benzofuran-2-carbonyl)-2-cyanoaziridine-1-carboxamide

N-(1-benzofuran-2-carbonyl)-2-cyanoaziridine-1-carboxamide (PubChem CID 21162016) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is N-(1-benzofuran-2-carbonyl)-2-cyanoaziridine-1-carboxamide.

Molecular Properties

Compound NameN-(1-benzofuran-2-carbonyl)-2-cyanoaziridine-1-carboxamide
PubChem CID21162016
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC NameN-(1-benzofuran-2-carbonyl)-2-cyanoaziridine-1-carboxamide
SMILESN#CC1CN1C(=O)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C13H9N3O3/c14-6-9-7-16(9)13(18)15-12(17)11-5-8-3-1-2-4-10(8)19-11/h1-5,9H,7H2,(H,15,17,18)
InChIKeyOBTMEZBTSFQIPA-UHFFFAOYSA-N
XLogP1.49
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.49
H-Bond Donors ≤ 51
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 N-(1-benzofuran-2-carbonyl)-2-cyanoaziridine-1-carboxamide?
The IUPAC name of N-(1-benzofuran-2-carbonyl)-2-cyanoaziridine-1-carboxamide (CID 21162016) is N-(1-benzofuran-2-carbonyl)-2-cyanoaziridine-1-carboxamide.
What is the SMILES notation for N-(1-benzofuran-2-carbonyl)-2-cyanoaziridine-1-carboxamide?
The canonical SMILES for N-(1-benzofuran-2-carbonyl)-2-cyanoaziridine-1-carboxamide is N#CC1CN1C(=O)NC(=O)c1cc2ccccc2o1.
What is the InChIKey of N-(1-benzofuran-2-carbonyl)-2-cyanoaziridine-1-carboxamide?
The InChIKey is OBTMEZBTSFQIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c14-6-9-7-16(9)13(18)15-12(17)11-5-8-3-1-2-4-10(8)19-11/h1-5,9H,7H2,(H,15,17,18).
What are the key properties of N-(1-benzofuran-2-carbonyl)-2-cyanoaziridine-1-carboxamide?
N-(1-benzofuran-2-carbonyl)-2-cyanoaziridine-1-carboxamide has a molecular weight of 255.23 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-2-carbonyl)-2-cyanoaziridine-1-carboxamide is sourced from PubChem (CID 21162016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).