1-(3-aminobut-2-enylideneamino)propan-2-one

C7H12N2O — CID 173477928

IUPAC1-(3-aminobut-2-enylideneamino)propan-2-one
SMILESCC(=O)C/N=C/C=C(C)N
InChIInChI=1S/C7H12N2O/c1-6(8)3-4-9-5-7(2)10/h3-4H,5,8H2,1-2H3/b6-3?,9-4+
InChIKeyVJXLARQQRLTOJA-XTYJPNQWSA-N
MW140.19 g/mol
LogP0.51
Rot. Bonds3

About 1-(3-aminobut-2-enylideneamino)propan-2-one

1-(3-aminobut-2-enylideneamino)propan-2-one (PubChem CID 173477928) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 1-(3-aminobut-2-enylideneamino)propan-2-one.

Molecular Properties

Compound Name1-(3-aminobut-2-enylideneamino)propan-2-one
PubChem CID173477928
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name1-(3-aminobut-2-enylideneamino)propan-2-one
SMILESCC(=O)C/N=C/C=C(C)N
InChIInChI=1S/C7H12N2O/c1-6(8)3-4-9-5-7(2)10/h3-4H,5,8H2,1-2H3/b6-3?,9-4+
InChIKeyVJXLARQQRLTOJA-XTYJPNQWSA-N
XLogP0.51
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminobut-2-enylideneamino)propan-2-one?
The IUPAC name of 1-(3-aminobut-2-enylideneamino)propan-2-one (CID 173477928) is 1-(3-aminobut-2-enylideneamino)propan-2-one.
What is the SMILES notation for 1-(3-aminobut-2-enylideneamino)propan-2-one?
The canonical SMILES for 1-(3-aminobut-2-enylideneamino)propan-2-one is CC(=O)C/N=C/C=C(C)N.
What is the InChIKey of 1-(3-aminobut-2-enylideneamino)propan-2-one?
The InChIKey is VJXLARQQRLTOJA-XTYJPNQWSA-N. The full InChI is InChI=1S/C7H12N2O/c1-6(8)3-4-9-5-7(2)10/h3-4H,5,8H2,1-2H3/b6-3?,9-4+.
What are the key properties of 1-(3-aminobut-2-enylideneamino)propan-2-one?
1-(3-aminobut-2-enylideneamino)propan-2-one has a molecular weight of 140.19 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminobut-2-enylideneamino)propan-2-one is sourced from PubChem (CID 173477928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).