2-[[(E)-3-aminobut-2-enylidene]amino]prop-2-enal

C7H10N2O — CID 134492726

IUPAC2-[[(E)-3-aminobut-2-enylidene]amino]prop-2-enal
SMILESC=C(C=O)/N=C/C=C(\C)N
InChIInChI=1S/C7H10N2O/c1-6(8)3-4-9-7(2)5-10/h3-5H,2,8H2,1H3/b6-3+,9-4+
InChIKeyPJCUARMYQRZOEK-PLPQCDBPSA-N
MW138.17 g/mol
LogP0.63
Rot. Bonds3

About 2-[[(E)-3-aminobut-2-enylidene]amino]prop-2-enal

2-[[(E)-3-aminobut-2-enylidene]amino]prop-2-enal (PubChem CID 134492726) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 2-[[(E)-3-aminobut-2-enylidene]amino]prop-2-enal.

Molecular Properties

Compound Name2-[[(E)-3-aminobut-2-enylidene]amino]prop-2-enal
PubChem CID134492726
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name2-[[(E)-3-aminobut-2-enylidene]amino]prop-2-enal
SMILESC=C(C=O)/N=C/C=C(\C)N
InChIInChI=1S/C7H10N2O/c1-6(8)3-4-9-7(2)5-10/h3-5H,2,8H2,1H3/b6-3+,9-4+
InChIKeyPJCUARMYQRZOEK-PLPQCDBPSA-N
XLogP0.63
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.63
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-aminobut-2-enylidene]amino]prop-2-enal?
The IUPAC name of 2-[[(E)-3-aminobut-2-enylidene]amino]prop-2-enal (CID 134492726) is 2-[[(E)-3-aminobut-2-enylidene]amino]prop-2-enal.
What is the SMILES notation for 2-[[(E)-3-aminobut-2-enylidene]amino]prop-2-enal?
The canonical SMILES for 2-[[(E)-3-aminobut-2-enylidene]amino]prop-2-enal is C=C(C=O)/N=C/C=C(\C)N.
What is the InChIKey of 2-[[(E)-3-aminobut-2-enylidene]amino]prop-2-enal?
The InChIKey is PJCUARMYQRZOEK-PLPQCDBPSA-N. The full InChI is InChI=1S/C7H10N2O/c1-6(8)3-4-9-7(2)5-10/h3-5H,2,8H2,1H3/b6-3+,9-4+.
What are the key properties of 2-[[(E)-3-aminobut-2-enylidene]amino]prop-2-enal?
2-[[(E)-3-aminobut-2-enylidene]amino]prop-2-enal has a molecular weight of 138.17 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-aminobut-2-enylidene]amino]prop-2-enal is sourced from PubChem (CID 134492726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).