1-(ethylideneamino)butan-2-one

C6H11NO — CID 148522808

IUPAC1-(ethylideneamino)butan-2-one
SMILESC/C=N/CC(=O)CC
InChIInChI=1S/C6H11NO/c1-3-6(8)5-7-4-2/h4H,3,5H2,1-2H3/b7-4+
InChIKeyMOSYXDPKTJKHNU-QPJJXVBHSA-N
MW113.16 g/mol
LogP1.06
Rot. Bonds3

About 1-(ethylideneamino)butan-2-one

1-(ethylideneamino)butan-2-one (PubChem CID 148522808) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 1-(ethylideneamino)butan-2-one.

Molecular Properties

Compound Name1-(ethylideneamino)butan-2-one
PubChem CID148522808
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name1-(ethylideneamino)butan-2-one
SMILESC/C=N/CC(=O)CC
InChIInChI=1S/C6H11NO/c1-3-6(8)5-7-4-2/h4H,3,5H2,1-2H3/b7-4+
InChIKeyMOSYXDPKTJKHNU-QPJJXVBHSA-N
XLogP1.06
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Azolin-4-one
CID 22271870
2-Acetonyl-2h-imidazole
CID 129791773
4-Ethyliminobutan-2-one
CID 409579
4-Methyliminobutan-2-one
CID 19437467
1-(Ethylideneamino)propan-2-one
CID 20587523
4-(Ethylideneamino)butan-2-one
CID 20587526
4-Propan-2-yliminobutan-2-one
CID 54205274
CID 57895361
CID 57895361
3-(Propylideneamino)butan-2-one
CID 58898228
3-(Ethylideneamino)butan-2-one
CID 59966227
1-Ethyliminobutan-2-one
CID 88472534
1-Butyliminobutan-2-one
CID 90897405

Frequently Asked Questions

What is the IUPAC name of 1-(ethylideneamino)butan-2-one?
The IUPAC name of 1-(ethylideneamino)butan-2-one (CID 148522808) is 1-(ethylideneamino)butan-2-one.
What is the SMILES notation for 1-(ethylideneamino)butan-2-one?
The canonical SMILES for 1-(ethylideneamino)butan-2-one is C/C=N/CC(=O)CC.
What is the InChIKey of 1-(ethylideneamino)butan-2-one?
The InChIKey is MOSYXDPKTJKHNU-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H11NO/c1-3-6(8)5-7-4-2/h4H,3,5H2,1-2H3/b7-4+.
What are the key properties of 1-(ethylideneamino)butan-2-one?
1-(ethylideneamino)butan-2-one has a molecular weight of 113.16 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylideneamino)butan-2-one is sourced from PubChem (CID 148522808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).