3-[(2-acetyl-3-hydroxybut-2-enylidene)amino]azepan-2-one

C12H18N2O3 — CID 135495008

IUPAC3-[(2-acetyl-3-hydroxybut-2-enylidene)amino]azepan-2-one
SMILESCC(=O)C(/C=N/C1CCCCNC1=O)=C(C)O
InChIInChI=1S/C12H18N2O3/c1-8(15)10(9(2)16)7-14-11-5-3-4-6-13-12(11)17/h7,11,15H,3-6H2,1-2H3,(H,13,17)/b10-8?,14-7+
InChIKeyYZRNOLKZVVKAGZ-NWYXHMAXSA-N
MW238.29 g/mol
LogP1.15
Rot. Bonds3

About 3-[(2-acetyl-3-hydroxybut-2-enylidene)amino]azepan-2-one

3-[(2-acetyl-3-hydroxybut-2-enylidene)amino]azepan-2-one (PubChem CID 135495008) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[(2-acetyl-3-hydroxybut-2-enylidene)amino]azepan-2-one.

Molecular Properties

Compound Name3-[(2-acetyl-3-hydroxybut-2-enylidene)amino]azepan-2-one
PubChem CID135495008
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-[(2-acetyl-3-hydroxybut-2-enylidene)amino]azepan-2-one
SMILESCC(=O)C(/C=N/C1CCCCNC1=O)=C(C)O
InChIInChI=1S/C12H18N2O3/c1-8(15)10(9(2)16)7-14-11-5-3-4-6-13-12(11)17/h7,11,15H,3-6H2,1-2H3,(H,13,17)/b10-8?,14-7+
InChIKeyYZRNOLKZVVKAGZ-NWYXHMAXSA-N
XLogP1.15
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[(3R)-2-oxoazepan-3-yl]iminomethyl]propanedioate
CID 7176994
5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione
CID 7431503
3-[(E)-prop-1-enyl]azepan-2-one
CID 153399753
acetic acid;3-aminopiperidin-2-one
CID 139269691
3-azidoazepan-2-one;molecular hydrogen
CID 167688750
3-methylazepan-2-one
CID 581216
(2-oxoazepan-3-yl)carbamic acid
CID 18612606
2,2-dimethyl-N'-(2-oxopiperidin-3-yl)propanimidamide
CID 63177071
S-[(2-oxoazepan-3-yl)methyl] ethanethioate
CID 155973947
3-methyl-azacycloundecan-2-one
CID 118421477
3-methylazonan-2-one
CID 59032742
3-(cyclohex-3-en-1-ylmethylideneamino)piperidin-2-one
CID 10965675

Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetyl-3-hydroxybut-2-enylidene)amino]azepan-2-one?
The IUPAC name of 3-[(2-acetyl-3-hydroxybut-2-enylidene)amino]azepan-2-one (CID 135495008) is 3-[(2-acetyl-3-hydroxybut-2-enylidene)amino]azepan-2-one.
What is the SMILES notation for 3-[(2-acetyl-3-hydroxybut-2-enylidene)amino]azepan-2-one?
The canonical SMILES for 3-[(2-acetyl-3-hydroxybut-2-enylidene)amino]azepan-2-one is CC(=O)C(/C=N/C1CCCCNC1=O)=C(C)O.
What is the InChIKey of 3-[(2-acetyl-3-hydroxybut-2-enylidene)amino]azepan-2-one?
The InChIKey is YZRNOLKZVVKAGZ-NWYXHMAXSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8(15)10(9(2)16)7-14-11-5-3-4-6-13-12(11)17/h7,11,15H,3-6H2,1-2H3,(H,13,17)/b10-8?,14-7+.
What are the key properties of 3-[(2-acetyl-3-hydroxybut-2-enylidene)amino]azepan-2-one?
3-[(2-acetyl-3-hydroxybut-2-enylidene)amino]azepan-2-one has a molecular weight of 238.29 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetyl-3-hydroxybut-2-enylidene)amino]azepan-2-one is sourced from PubChem (CID 135495008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).