(2E)-2-[(methylideneamino)methylidene]-N-prop-2-enylbut-3-enamide

C9H12N2O — CID 178010414

IUPAC(2E)-2-[(methylideneamino)methylidene]-N-prop-2-enylbut-3-enamide
SMILESC=CCNC(=O)/C(C=C)=C/N=C
InChIInChI=1S/C9H12N2O/c1-4-6-11-9(12)8(5-2)7-10-3/h4-5,7H,1-3,6H2,(H,11,12)/b8-7+
InChIKeyUWRCNGLYIUUQCV-BQYQJAHWSA-N
MW164.21 g/mol
LogP1.06
Rot. Bonds5

About (2E)-2-[(methylideneamino)methylidene]-N-prop-2-enylbut-3-enamide

(2E)-2-[(methylideneamino)methylidene]-N-prop-2-enylbut-3-enamide (PubChem CID 178010414) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is (2E)-2-[(methylideneamino)methylidene]-N-prop-2-enylbut-3-enamide.

Molecular Properties

Compound Name(2E)-2-[(methylideneamino)methylidene]-N-prop-2-enylbut-3-enamide
PubChem CID178010414
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name(2E)-2-[(methylideneamino)methylidene]-N-prop-2-enylbut-3-enamide
SMILESC=CCNC(=O)/C(C=C)=C/N=C
InChIInChI=1S/C9H12N2O/c1-4-6-11-9(12)8(5-2)7-10-3/h4-5,7H,1-3,6H2,(H,11,12)/b8-7+
InChIKeyUWRCNGLYIUUQCV-BQYQJAHWSA-N
XLogP1.06
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-1,2-dihydropyridine-5-carboxamide
CID 17923769
N-(2-methylidenebut-3-enyl)prop-2-enamide
CID 58623008
N-butyl-1,3-oxazepine-5-carboxamide
CID 69428556
2-methylidene-4-oxo-N-prop-2-enylbut-3-enamide
CID 87084570
3-amino-2-methyl-N-prop-2-enylprop-2-enamide
CID 88439776
2-methylidene-N-propylbut-3-enamide
CID 123592202
N-cyclobutyl-2-[(methylideneamino)methylidene]but-3-enamide
CID 123965543
N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]propanamide
CID 142817717
N-[(3Z)-3-[(methylideneamino)methylidene]pent-4-enyl]acetamide
CID 143571918
(2E)-N-ethyl-2-[(methylideneamino)methylidene]but-3-enamide
CID 144105627
(2E)-2-[(methylideneamino)methylidene]-N-propylbut-3-enamide
CID 144294326
N-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]acetamide
CID 144540768

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(methylideneamino)methylidene]-N-prop-2-enylbut-3-enamide?
The IUPAC name of (2E)-2-[(methylideneamino)methylidene]-N-prop-2-enylbut-3-enamide (CID 178010414) is (2E)-2-[(methylideneamino)methylidene]-N-prop-2-enylbut-3-enamide.
What is the SMILES notation for (2E)-2-[(methylideneamino)methylidene]-N-prop-2-enylbut-3-enamide?
The canonical SMILES for (2E)-2-[(methylideneamino)methylidene]-N-prop-2-enylbut-3-enamide is C=CCNC(=O)/C(C=C)=C/N=C.
What is the InChIKey of (2E)-2-[(methylideneamino)methylidene]-N-prop-2-enylbut-3-enamide?
The InChIKey is UWRCNGLYIUUQCV-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H12N2O/c1-4-6-11-9(12)8(5-2)7-10-3/h4-5,7H,1-3,6H2,(H,11,12)/b8-7+.
What are the key properties of (2E)-2-[(methylideneamino)methylidene]-N-prop-2-enylbut-3-enamide?
(2E)-2-[(methylideneamino)methylidene]-N-prop-2-enylbut-3-enamide has a molecular weight of 164.21 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(methylideneamino)methylidene]-N-prop-2-enylbut-3-enamide is sourced from PubChem (CID 178010414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).