3-[(4-chlorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one

C11H10ClNO2 — CID 10489295

IUPAC3-[(4-chlorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one
SMILESO=C1C=C(NCc2ccc(Cl)cc2)C1O
InChIInChI=1S/C11H10ClNO2/c12-8-3-1-7(2-4-8)6-13-9-5-10(14)11(9)15/h1-5,11,13,15H,6H2
InChIKeyGEMLRCFFGZGQDT-UHFFFAOYSA-N
MW223.66 g/mol
LogP1.26
Rot. Bonds3

About 3-[(4-chlorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one

3-[(4-chlorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one (PubChem CID 10489295) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one
PubChem CID10489295
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name3-[(4-chlorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one
SMILESO=C1C=C(NCc2ccc(Cl)cc2)C1O
InChIInChI=1S/C11H10ClNO2/c12-8-3-1-7(2-4-8)6-13-9-5-10(14)11(9)15/h1-5,11,13,15H,6H2
InChIKeyGEMLRCFFGZGQDT-UHFFFAOYSA-N
XLogP1.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-Fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one
CID 10845982
3-[(2,4-Dichlorophenyl)methylamino]-4-[(1-hydroxy-2-methylpropan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 17819316
3-(Benzylamino)-4-hydroxy-2-(methylamino)cyclobut-2-en-1-one
CID 134333880
2-[(4-Chlorophenyl)methylamino]-4-hydroxy-3-(methylamino)cyclobut-2-en-1-one
CID 138569362
3-[(4-Chlorophenyl)methylamino]-2-hydroxypropanamide
CID 106170521
(E)-3-[(4-chlorophenyl)methylamino]-2-methylbut-2-enoic acid
CID 110175200

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one (CID 10489295) is 3-[(4-chlorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one is O=C1C=C(NCc2ccc(Cl)cc2)C1O.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one?
The InChIKey is GEMLRCFFGZGQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c12-8-3-1-7(2-4-8)6-13-9-5-10(14)11(9)15/h1-5,11,13,15H,6H2.
What are the key properties of 3-[(4-chlorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one?
3-[(4-chlorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one has a molecular weight of 223.66 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 10489295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).