5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile

C12H10N4O — CID 142872958

IUPAC5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile
SMILES[H]/N=C/C(Oc1cc(C#N)cc(C#N)c1)=C(/C)N
InChIInChI=1S/C12H10N4O/c1-8(16)12(7-15)17-11-3-9(5-13)2-10(4-11)6-14/h2-4,7,15H,16H2,1H3/b12-8+,15-7+
InChIKeyRFOPZMKTSKBZPU-KHERNXDGSA-N
MW226.24 g/mol
LogP1.65
Rot. Bonds3

About 5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile

5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile (PubChem CID 142872958) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile
PubChem CID142872958
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile
SMILES[H]/N=C/C(Oc1cc(C#N)cc(C#N)c1)=C(/C)N
InChIInChI=1S/C12H10N4O/c1-8(16)12(7-15)17-11-3-9(5-13)2-10(4-11)6-14/h2-4,7,15H,16H2,1H3/b12-8+,15-7+
InChIKeyRFOPZMKTSKBZPU-KHERNXDGSA-N
XLogP1.65
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile?
The IUPAC name of 5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile (CID 142872958) is 5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile is [H]/N=C/C(Oc1cc(C#N)cc(C#N)c1)=C(/C)N.
What is the InChIKey of 5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile?
The InChIKey is RFOPZMKTSKBZPU-KHERNXDGSA-N. The full InChI is InChI=1S/C12H10N4O/c1-8(16)12(7-15)17-11-3-9(5-13)2-10(4-11)6-14/h2-4,7,15H,16H2,1H3/b12-8+,15-7+.
What are the key properties of 5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile?
5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile has a molecular weight of 226.24 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile is sourced from PubChem (CID 142872958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).