(1E)-N-(2-phenylaziridin-1-yl)ethanimidoyl isocyanate

C11H11N3O — CID 177465689

IUPAC(1E)-N-(2-phenylaziridin-1-yl)ethanimidoyl isocyanate
SMILESC/C(N=C=O)=N\N1CC1c1ccccc1
InChIInChI=1S/C11H11N3O/c1-9(12-8-15)13-14-7-11(14)10-5-3-2-4-6-10/h2-6,11H,7H2,1H3/b13-9+
InChIKeyXGNHHTYHVNUEMI-UKTHLTGXSA-N
MW201.23 g/mol
LogP1.71
Rot. Bonds2

About (1E)-N-(2-phenylaziridin-1-yl)ethanimidoyl isocyanate

(1E)-N-(2-phenylaziridin-1-yl)ethanimidoyl isocyanate (PubChem CID 177465689) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is (1E)-N-(2-phenylaziridin-1-yl)ethanimidoyl isocyanate.

Molecular Properties

Compound Name(1E)-N-(2-phenylaziridin-1-yl)ethanimidoyl isocyanate
PubChem CID177465689
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name(1E)-N-(2-phenylaziridin-1-yl)ethanimidoyl isocyanate
SMILESC/C(N=C=O)=N\N1CC1c1ccccc1
InChIInChI=1S/C11H11N3O/c1-9(12-8-15)13-14-7-11(14)10-5-3-2-4-6-10/h2-6,11H,7H2,1H3/b13-9+
InChIKeyXGNHHTYHVNUEMI-UKTHLTGXSA-N
XLogP1.71
TPSA44.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-phenylaziridine-1-carboxylic acid
CID 87708946
(Z)-1-phenyl-N-(2-phenylaziridin-1-yl)-5-trimethylsilylpentan-3-imine
CID 135049364
4-(2-phenylaziridin-1-yl)butan-2-one
CID 561043
(2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one
CID 139076949
(Z)-N-(2-phenylaziridin-1-yl)-1-trimethylsilylundecan-3-imine
CID 135049363
(2R,3S,6S)-1-acetyl-2,3,6-triphenylpiperidin-4-one
CID 11894627
(2R)-1-chloro-2-phenylaziridine
CID 13129910
1-acetyl-2,4-diphenyl-3,4-dihydro-2H-pyridine-6-carbonitrile
CID 14738980
1-(3,5-diphenylpyrazolidin-1-yl)ethanone
CID 3126002
1-[(2R)-2-phenylaziridin-1-yl]but-2-en-1-one
CID 123139269
CID 53230801
CID 53230801
(2S)-4-acetyl-N,N-dimethyl-2-phenylpiperazine-1-sulfonamide
CID 124988810

Frequently Asked Questions

What is the IUPAC name of (1E)-N-(2-phenylaziridin-1-yl)ethanimidoyl isocyanate?
The IUPAC name of (1E)-N-(2-phenylaziridin-1-yl)ethanimidoyl isocyanate (CID 177465689) is (1E)-N-(2-phenylaziridin-1-yl)ethanimidoyl isocyanate.
What is the SMILES notation for (1E)-N-(2-phenylaziridin-1-yl)ethanimidoyl isocyanate?
The canonical SMILES for (1E)-N-(2-phenylaziridin-1-yl)ethanimidoyl isocyanate is C/C(N=C=O)=N\N1CC1c1ccccc1.
What is the InChIKey of (1E)-N-(2-phenylaziridin-1-yl)ethanimidoyl isocyanate?
The InChIKey is XGNHHTYHVNUEMI-UKTHLTGXSA-N. The full InChI is InChI=1S/C11H11N3O/c1-9(12-8-15)13-14-7-11(14)10-5-3-2-4-6-10/h2-6,11H,7H2,1H3/b13-9+.
What are the key properties of (1E)-N-(2-phenylaziridin-1-yl)ethanimidoyl isocyanate?
(1E)-N-(2-phenylaziridin-1-yl)ethanimidoyl isocyanate has a molecular weight of 201.23 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(2-phenylaziridin-1-yl)ethanimidoyl isocyanate is sourced from PubChem (CID 177465689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).