(Z)-4-amino-3-(propan-2-ylideneamino)but-3-en-2-one

C7H12N2O — CID 130349119

IUPAC(Z)-4-amino-3-(propan-2-ylideneamino)but-3-en-2-one
SMILESCC(=O)/C(=C/N)N=C(C)C
InChIInChI=1S/C7H12N2O/c1-5(2)9-7(4-8)6(3)10/h4H,8H2,1-3H3/b7-4-
InChIKeyWYOKTHHHPGGDBR-DAXSKMNVSA-N
MW140.19 g/mol
LogP0.86
Rot. Bonds2

About (Z)-4-amino-3-(propan-2-ylideneamino)but-3-en-2-one

(Z)-4-amino-3-(propan-2-ylideneamino)but-3-en-2-one (PubChem CID 130349119) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is (Z)-4-amino-3-(propan-2-ylideneamino)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-amino-3-(propan-2-ylideneamino)but-3-en-2-one
PubChem CID130349119
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name(Z)-4-amino-3-(propan-2-ylideneamino)but-3-en-2-one
SMILESCC(=O)/C(=C/N)N=C(C)C
InChIInChI=1S/C7H12N2O/c1-5(2)9-7(4-8)6(3)10/h4H,8H2,1-3H3/b7-4-
InChIKeyWYOKTHHHPGGDBR-DAXSKMNVSA-N
XLogP0.86
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(methyldiazenyl)pent-3-en-2-one
CID 144679561
lanthanum(3+);tris((E)-4-oxopent-2-en-2-olate)
CID 53384561
(4Z)-6-amino-3-methylidenehepta-4,6-dien-2-one
CID 134431459
(3E)-4-(propan-2-ylideneamino)penta-1,3-dien-3-amine
CID 146327197
(3E,5Z,7E)-deca-3,5,7-triene-2,9-dione
CID 10749538
ethane;N-(3-methylbut-2-en-2-yl)propan-2-imine
CID 143677129
(1E,3Z)-2,3-dimethylbuta-1,3-diene-1,4-diamine
CID 167286267
(E)-hex-3-ene-2,5-dione
CID 5363639
lanthanum(3+);triacetate;pentahydrate
CID 172774835
ethane;(Z)-3-methyliminobut-1-en-1-amine
CID 143155642
(1-acetyloxy-2-aminoethenyl) acetate
CID 175381155
N-[(Z)-1-aminobut-2-enylidene]acetamide;ethane
CID 144985407

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-3-(propan-2-ylideneamino)but-3-en-2-one?
The IUPAC name of (Z)-4-amino-3-(propan-2-ylideneamino)but-3-en-2-one (CID 130349119) is (Z)-4-amino-3-(propan-2-ylideneamino)but-3-en-2-one.
What is the SMILES notation for (Z)-4-amino-3-(propan-2-ylideneamino)but-3-en-2-one?
The canonical SMILES for (Z)-4-amino-3-(propan-2-ylideneamino)but-3-en-2-one is CC(=O)/C(=C/N)N=C(C)C.
What is the InChIKey of (Z)-4-amino-3-(propan-2-ylideneamino)but-3-en-2-one?
The InChIKey is WYOKTHHHPGGDBR-DAXSKMNVSA-N. The full InChI is InChI=1S/C7H12N2O/c1-5(2)9-7(4-8)6(3)10/h4H,8H2,1-3H3/b7-4-.
What are the key properties of (Z)-4-amino-3-(propan-2-ylideneamino)but-3-en-2-one?
(Z)-4-amino-3-(propan-2-ylideneamino)but-3-en-2-one has a molecular weight of 140.19 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-3-(propan-2-ylideneamino)but-3-en-2-one is sourced from PubChem (CID 130349119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).