(Z)-3-amino-2-(4-phenoxybenzenecarboximidoyl)but-2-enenitrile

C17H15N3O — CID 130470422

IUPAC(Z)-3-amino-2-(4-phenoxybenzenecarboximidoyl)but-2-enenitrile
SMILES[H]/N=C(C(\C#N)=C(/C)N)/c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H15N3O/c1-12(19)16(11-18)17(20)13-7-9-15(10-8-13)21-14-5-3-2-4-6-14/h2-10,20H,19H2,1H3/b16-12+,20-17-
InChIKeyJYTAUCCEHNCLQA-DKUVWEONSA-N
MW277.33 g/mol
LogP3.60
Rot. Bonds4

About (Z)-3-amino-2-(4-phenoxybenzenecarboximidoyl)but-2-enenitrile

(Z)-3-amino-2-(4-phenoxybenzenecarboximidoyl)but-2-enenitrile (PubChem CID 130470422) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is (Z)-3-amino-2-(4-phenoxybenzenecarboximidoyl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-2-(4-phenoxybenzenecarboximidoyl)but-2-enenitrile
PubChem CID130470422
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name(Z)-3-amino-2-(4-phenoxybenzenecarboximidoyl)but-2-enenitrile
SMILES[H]/N=C(C(\C#N)=C(/C)N)/c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H15N3O/c1-12(19)16(11-18)17(20)13-7-9-15(10-8-13)21-14-5-3-2-4-6-14/h2-10,20H,19H2,1H3/b16-12+,20-17-
InChIKeyJYTAUCCEHNCLQA-DKUVWEONSA-N
XLogP3.60
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-phenoxybenzoyl cyanide
CID 20510497
ethane;(Z)-4-imino-3-methyl-4-phenylbut-2-en-2-amine
CID 144506172
[4-[4-(benzenecarboximidoyl)phenoxy]phenyl]-phenylmethanimine
CID 102210990
4-(4-ethanimidoylphenoxy)benzonitrile
CID 167189473
[1,3-diamino-2-cyano-3-(6-phenoxy-3-pyridinyl)prop-2-enylidene]azanium
CID 163677394
(Z)-2-isocyano-3-methoxy-3-(4-phenoxyphenyl)prop-2-enenitrile
CID 140739595
2-(4-phenoxyphenoxy)ethanimidamide
CID 24695247
ethanimidoyl benzenecarboximidate
CID 130459009
2-cyano-N-[1-(4-phenoxyphenyl)ethylideneamino]acetamide
CID 5171584
methyl 4-(3-chlorophenoxy)benzenecarboximidate
CID 82302479
(Z)-3-amino-2-[N-methyl-C-(4-phenoxyphenyl)carbonimidoyl]but-2-enamide
CID 167111761
methyl 4-(3-fluorophenoxy)benzenecarboximidate
CID 82294589

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-(4-phenoxybenzenecarboximidoyl)but-2-enenitrile?
The IUPAC name of (Z)-3-amino-2-(4-phenoxybenzenecarboximidoyl)but-2-enenitrile (CID 130470422) is (Z)-3-amino-2-(4-phenoxybenzenecarboximidoyl)but-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-2-(4-phenoxybenzenecarboximidoyl)but-2-enenitrile?
The canonical SMILES for (Z)-3-amino-2-(4-phenoxybenzenecarboximidoyl)but-2-enenitrile is [H]/N=C(C(\C#N)=C(/C)N)/c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (Z)-3-amino-2-(4-phenoxybenzenecarboximidoyl)but-2-enenitrile?
The InChIKey is JYTAUCCEHNCLQA-DKUVWEONSA-N. The full InChI is InChI=1S/C17H15N3O/c1-12(19)16(11-18)17(20)13-7-9-15(10-8-13)21-14-5-3-2-4-6-14/h2-10,20H,19H2,1H3/b16-12+,20-17-.
What are the key properties of (Z)-3-amino-2-(4-phenoxybenzenecarboximidoyl)but-2-enenitrile?
(Z)-3-amino-2-(4-phenoxybenzenecarboximidoyl)but-2-enenitrile has a molecular weight of 277.33 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-(4-phenoxybenzenecarboximidoyl)but-2-enenitrile is sourced from PubChem (CID 130470422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).