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

C16H18N4O — CID 142872957

IUPAC5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile;methylcyclopropane
SMILESCC1CC1.[H]/N=C/C(Oc1cc(C#N)cc(C#N)c1)=C(/C)N
InChIInChI=1S/C12H10N4O.C4H8/c1-8(16)12(7-15)17-11-3-9(5-13)2-10(4-11)6-14;1-4-2-3-4/h2-4,7,15H,16H2,1H3;4H,2-3H2,1H3/b12-8+,15-7+;
InChIKeyXSVCJTLZHIXAIB-LLKPJUPMSA-N
MW282.35 g/mol
LogP3.06
Rot. Bonds3

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

5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile;methylcyclopropane (PubChem CID 142872957) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile;methylcyclopropane.

Molecular Properties

Compound Name5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile;methylcyclopropane
PubChem CID142872957
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile;methylcyclopropane
SMILESCC1CC1.[H]/N=C/C(Oc1cc(C#N)cc(C#N)c1)=C(/C)N
InChIInChI=1S/C12H10N4O.C4H8/c1-8(16)12(7-15)17-11-3-9(5-13)2-10(4-11)6-14;1-4-2-3-4/h2-4,7,15H,16H2,1H3;4H,2-3H2,1H3/b12-8+,15-7+;
InChIKeyXSVCJTLZHIXAIB-LLKPJUPMSA-N
XLogP3.06
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.06
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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Related Compounds

5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile
CID 142872958
3,5-dicyclopropyloxybenzonitrile
CID 147229414
4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
CID 138717786
(3-cyano-5-fluorophenyl) 2-[(E)-1-hydroxyprop-1-enyl]cyclopentene-1-carboximidate
CID 122541926
[4-[(E)-3-amino-4-(3,5-dicyanophenoxy)-5-iminohept-3-enoxy]phenyl]-methoxy-methylsulfanium
CID 142879965
3-(3-amino-5-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566372
3-amino-3-cyclopropyl-2-methanimidoylprop-2-enenitrile
CID 160626722
4-[(2E,4E)-4,5-diaminohexa-2,4-dien-2-yl]-3-hydroxy-5-methylbenzonitrile
CID 174345261
5-phenoxybenzene-1,3-dicarbonitrile
CID 76539682
(Z)-4-imino-3-(4-methoxyphenyl)but-2-en-2-amine
CID 142259876
3-[2-(4-methylcyclohexyl)oxyethoxy]benzonitrile
CID 43289475
3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile
CID 103567984

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile;methylcyclopropane?
The IUPAC name of 5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile;methylcyclopropane (CID 142872957) is 5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile;methylcyclopropane.
What is the SMILES notation for 5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile;methylcyclopropane?
The canonical SMILES for 5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile;methylcyclopropane is CC1CC1.[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;methylcyclopropane?
The InChIKey is XSVCJTLZHIXAIB-LLKPJUPMSA-N. The full InChI is InChI=1S/C12H10N4O.C4H8/c1-8(16)12(7-15)17-11-3-9(5-13)2-10(4-11)6-14;1-4-2-3-4/h2-4,7,15H,16H2,1H3;4H,2-3H2,1H3/b12-8+,15-7+;.
What are the key properties of 5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile;methylcyclopropane?
5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile;methylcyclopropane has a molecular weight of 282.35 g/mol, XLogP of 3.06, 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;methylcyclopropane is sourced from PubChem (CID 142872957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).