2-(3-aminobut-2-enylideneamino)acetaldehyde

C6H10N2O — CID 173477930

IUPAC2-(3-aminobut-2-enylideneamino)acetaldehyde
SMILESCC(N)=C/C=N/CC=O
InChIInChI=1S/C6H10N2O/c1-6(7)2-3-8-4-5-9/h2-3,5H,4,7H2,1H3/b6-2?,8-3+
InChIKeyQPOOIKPYYIQPDW-CNEJGIGHSA-N
MW126.16 g/mol
LogP0.12
Rot. Bonds3

About 2-(3-aminobut-2-enylideneamino)acetaldehyde

2-(3-aminobut-2-enylideneamino)acetaldehyde (PubChem CID 173477930) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is 2-(3-aminobut-2-enylideneamino)acetaldehyde.

Molecular Properties

Compound Name2-(3-aminobut-2-enylideneamino)acetaldehyde
PubChem CID173477930
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name2-(3-aminobut-2-enylideneamino)acetaldehyde
SMILESCC(N)=C/C=N/CC=O
InChIInChI=1S/C6H10N2O/c1-6(7)2-3-8-4-5-9/h2-3,5H,4,7H2,1H3/b6-2?,8-3+
InChIKeyQPOOIKPYYIQPDW-CNEJGIGHSA-N
XLogP0.12
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminobut-2-enylideneamino)acetaldehyde?
The IUPAC name of 2-(3-aminobut-2-enylideneamino)acetaldehyde (CID 173477930) is 2-(3-aminobut-2-enylideneamino)acetaldehyde.
What is the SMILES notation for 2-(3-aminobut-2-enylideneamino)acetaldehyde?
The canonical SMILES for 2-(3-aminobut-2-enylideneamino)acetaldehyde is CC(N)=C/C=N/CC=O.
What is the InChIKey of 2-(3-aminobut-2-enylideneamino)acetaldehyde?
The InChIKey is QPOOIKPYYIQPDW-CNEJGIGHSA-N. The full InChI is InChI=1S/C6H10N2O/c1-6(7)2-3-8-4-5-9/h2-3,5H,4,7H2,1H3/b6-2?,8-3+.
What are the key properties of 2-(3-aminobut-2-enylideneamino)acetaldehyde?
2-(3-aminobut-2-enylideneamino)acetaldehyde has a molecular weight of 126.16 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobut-2-enylideneamino)acetaldehyde is sourced from PubChem (CID 173477930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).