1-(ethylideneamino)propan-2-one

C5H9NO — CID 20587523

IUPAC1-(ethylideneamino)propan-2-one
SMILESC/C=N/CC(C)=O
InChIInChI=1S/C5H9NO/c1-3-6-4-5(2)7/h3H,4H2,1-2H3/b6-3+
InChIKeyHSJIVJRAUQUZKE-ZZXKWVIFSA-N
MW99.13 g/mol
LogP0.67
Rot. Bonds2

About 1-(ethylideneamino)propan-2-one

1-(ethylideneamino)propan-2-one (PubChem CID 20587523) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is 1-(ethylideneamino)propan-2-one.

Molecular Properties

Compound Name1-(ethylideneamino)propan-2-one
PubChem CID20587523
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name1-(ethylideneamino)propan-2-one
SMILESC/C=N/CC(C)=O
InChIInChI=1S/C5H9NO/c1-3-6-4-5(2)7/h3H,4H2,1-2H3/b6-3+
InChIKeyHSJIVJRAUQUZKE-ZZXKWVIFSA-N
XLogP0.67
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(ethylideneamino)propan-2-one?
The IUPAC name of 1-(ethylideneamino)propan-2-one (CID 20587523) is 1-(ethylideneamino)propan-2-one.
What is the SMILES notation for 1-(ethylideneamino)propan-2-one?
The canonical SMILES for 1-(ethylideneamino)propan-2-one is C/C=N/CC(C)=O.
What is the InChIKey of 1-(ethylideneamino)propan-2-one?
The InChIKey is HSJIVJRAUQUZKE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C5H9NO/c1-3-6-4-5(2)7/h3H,4H2,1-2H3/b6-3+.
What are the key properties of 1-(ethylideneamino)propan-2-one?
1-(ethylideneamino)propan-2-one has a molecular weight of 99.13 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylideneamino)propan-2-one is sourced from PubChem (CID 20587523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).