(E)-3-amino-2-(benzylideneamino)-3-methoxyprop-2-enenitrile

C11H11N3O — CID 5468840

IUPAC(E)-3-amino-2-(benzylideneamino)-3-methoxyprop-2-enenitrile
SMILESCO/C(=C(\C#N)/N=CC1=CC=CC=C1)/N
InChIInChI=1S/C11H11N3O/c1-15-11(13)10(7-12)14-8-9-5-3-2-4-6-9/h2-6,8H,13H2,1H3/b11-10+,14-8?
InChIKeyIWTPAHMQALWGHK-TTZMRQBOSA-N
MW201.22 g/mol
LogP1.20
Rot. Bonds3

About (E)-3-amino-2-(benzylideneamino)-3-methoxyprop-2-enenitrile

(E)-3-amino-2-(benzylideneamino)-3-methoxyprop-2-enenitrile (PubChem CID 5468840) has the molecular formula C11H11N3O and a molecular weight of 201.22 g/mol. Its IUPAC name is (E)-3-amino-2-(benzylideneamino)-3-methoxyprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-(benzylideneamino)-3-methoxyprop-2-enenitrile
PubChem CID5468840
Molecular FormulaC11H11N3O
Molecular Weight201.22 g/mol
Exact Mass201.09
IUPAC Name(E)-3-amino-2-(benzylideneamino)-3-methoxyprop-2-enenitrile
SMILESCO/C(=C(\C#N)/N=CC1=CC=CC=C1)/N
InChIInChI=1S/C11H11N3O/c1-15-11(13)10(7-12)14-8-9-5-3-2-4-6-9/h2-6,8H,13H2,1H3/b11-10+,14-8?
InChIKeyIWTPAHMQALWGHK-TTZMRQBOSA-N
XLogP1.20
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity305

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-2-{[(2-chlorophenyl)methylene]amino}-3-methoxyacrylonitrile
CID 1478418
2-Amino-3-(benzylideneamino)-2-butenedinitrile
CID 1551432
(E)-2-amino-3-(benzylideneamino)but-2-enedinitrile
CID 709933
(Z)-2-amino-3-[(4-methylphenyl)methylideneamino]but-2-enedinitrile
CID 2732239
(E)-3-amino-2-[(2-bromophenyl)methylideneamino]-3-methoxyprop-2-enenitrile
CID 14400294
(E)-3-amino-2-[(4-bromophenyl)methylideneamino]-3-methoxyprop-2-enenitrile
CID 14813930
3,3-Bis(amino)-2-[(4-methylphenyl)methylidene]amino-prop-2-enenitrile
CID 133064458
1-(4-fluorophenyl)-N-[(Z)-1-methoxyprop-1-en-2-yl]methanimine
CID 144229311
3-Amino-2-(benzylideneamino)-3-methoxyacrylonitrile
CID 3005148
2-Amino-3-(benzylideneamino)but-2-enedinitrile
CID 300417
2-Amino-3-(p-tolylmethyleneamino)but-2-enedinitrile
CID 3811602
(E)-2-amino-3-[(4-methylphenyl)methylideneamino]but-2-enedinitrile
CID 5929417

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-(benzylideneamino)-3-methoxyprop-2-enenitrile?
The IUPAC name of (E)-3-amino-2-(benzylideneamino)-3-methoxyprop-2-enenitrile (CID 5468840) is (E)-3-amino-2-(benzylideneamino)-3-methoxyprop-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-(benzylideneamino)-3-methoxyprop-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-(benzylideneamino)-3-methoxyprop-2-enenitrile is CO/C(=C(\C#N)/N=CC1=CC=CC=C1)/N.
What is the InChIKey of (E)-3-amino-2-(benzylideneamino)-3-methoxyprop-2-enenitrile?
The InChIKey is IWTPAHMQALWGHK-TTZMRQBOSA-N. The full InChI is InChI=1S/C11H11N3O/c1-15-11(13)10(7-12)14-8-9-5-3-2-4-6-9/h2-6,8H,13H2,1H3/b11-10+,14-8?.
What are the key properties of (E)-3-amino-2-(benzylideneamino)-3-methoxyprop-2-enenitrile?
(E)-3-amino-2-(benzylideneamino)-3-methoxyprop-2-enenitrile has a molecular weight of 201.22 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-(benzylideneamino)-3-methoxyprop-2-enenitrile is sourced from PubChem (CID 5468840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).