1-[(2-cyanoaziridin-1-yl)-phenylmethyl]aziridine-2-carboxamide

C13H14N4O — CID 20511111

IUPAC1-[(2-cyanoaziridin-1-yl)-phenylmethyl]aziridine-2-carboxamide
SMILESN#CC1CN1C(c1ccccc1)N1CC1C(N)=O
InChIInChI=1S/C13H14N4O/c14-6-10-7-16(10)13(9-4-2-1-3-5-9)17-8-11(17)12(15)18/h1-5,10-11,13H,7-8H2,(H2,15,18)
InChIKeyUDHDEZCAQQKFSN-UHFFFAOYSA-N
MW242.28 g/mol
LogP0.06
Rot. Bonds4

About 1-[(2-cyanoaziridin-1-yl)-phenylmethyl]aziridine-2-carboxamide

1-[(2-cyanoaziridin-1-yl)-phenylmethyl]aziridine-2-carboxamide (PubChem CID 20511111) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-[(2-cyanoaziridin-1-yl)-phenylmethyl]aziridine-2-carboxamide.

Molecular Properties

Compound Name1-[(2-cyanoaziridin-1-yl)-phenylmethyl]aziridine-2-carboxamide
PubChem CID20511111
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name1-[(2-cyanoaziridin-1-yl)-phenylmethyl]aziridine-2-carboxamide
SMILESN#CC1CN1C(c1ccccc1)N1CC1C(N)=O
InChIInChI=1S/C13H14N4O/c14-6-10-7-16(10)13(9-4-2-1-3-5-9)17-8-11(17)12(15)18/h1-5,10-11,13H,7-8H2,(H2,15,18)
InChIKeyUDHDEZCAQQKFSN-UHFFFAOYSA-N
XLogP0.06
TPSA72.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.06
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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Related Compounds

1-(1-phenylethyl)aziridine-2-carboxamide
CID 3891776
1-phenylaziridine-2-carboxamide
CID 45084640
1-(2-cyano-1-phenylethyl)piperidine-2-carboxamide
CID 55117539
1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 140759748
(2S,5R)-1-benzhydrylpyrrolidine-2,5-dicarbonitrile
CID 11500212
4-methyl-1-(2-phenylpropanoyl)piperazine-2-carbonitrile
CID 91649815
2-cyano-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 144900037
1-(2-amino-1-phenylpropyl)pyrrolidine-2-carboxamide
CID 55017137
2-methyl-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 131856193
2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 10965971
4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carbonitrile
CID 69378274
(2S,4S)-4-fluoro-1-(1-phenylethyl)pyrrolidine-2-carbonitrile
CID 176907962

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanoaziridin-1-yl)-phenylmethyl]aziridine-2-carboxamide?
The IUPAC name of 1-[(2-cyanoaziridin-1-yl)-phenylmethyl]aziridine-2-carboxamide (CID 20511111) is 1-[(2-cyanoaziridin-1-yl)-phenylmethyl]aziridine-2-carboxamide.
What is the SMILES notation for 1-[(2-cyanoaziridin-1-yl)-phenylmethyl]aziridine-2-carboxamide?
The canonical SMILES for 1-[(2-cyanoaziridin-1-yl)-phenylmethyl]aziridine-2-carboxamide is N#CC1CN1C(c1ccccc1)N1CC1C(N)=O.
What is the InChIKey of 1-[(2-cyanoaziridin-1-yl)-phenylmethyl]aziridine-2-carboxamide?
The InChIKey is UDHDEZCAQQKFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c14-6-10-7-16(10)13(9-4-2-1-3-5-9)17-8-11(17)12(15)18/h1-5,10-11,13H,7-8H2,(H2,15,18).
What are the key properties of 1-[(2-cyanoaziridin-1-yl)-phenylmethyl]aziridine-2-carboxamide?
1-[(2-cyanoaziridin-1-yl)-phenylmethyl]aziridine-2-carboxamide has a molecular weight of 242.28 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanoaziridin-1-yl)-phenylmethyl]aziridine-2-carboxamide is sourced from PubChem (CID 20511111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).