(Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one

C12H12ClNO2 — CID 135482711

IUPAC(Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/c1ccc(Cl)cc1)=C(/C)O
InChIInChI=1S/C12H12ClNO2/c1-8(15)12(9(2)16)7-14-11-5-3-10(13)4-6-11/h3-7,15H,1-2H3/b12-8-,14-7+
InChIKeyXDXCCCJFVAOODO-GLKCHUTISA-N
MW237.69 g/mol
LogP3.46
Rot. Bonds3

About (Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one

(Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one (PubChem CID 135482711) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is (Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one
PubChem CID135482711
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name(Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/c1ccc(Cl)cc1)=C(/C)O
InChIInChI=1S/C12H12ClNO2/c1-8(15)12(9(2)16)7-14-11-5-3-10(13)4-6-11/h3-7,15H,1-2H3/b12-8-,14-7+
InChIKeyXDXCCCJFVAOODO-GLKCHUTISA-N
XLogP3.46
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium
CID 136666146
(E)-4-hydroxy-3-(naphthalen-2-yliminomethyl)pent-3-en-2-one
CID 137203178
(E)-3-[[2-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]phenyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 177427831
ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate
CID 135499007
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
3-[(4-chlorophenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one
CID 135496697
ethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate
CID 135600088
N-[(4-chlorophenyl)iminomethyl]-N-methylcarbamoyl chloride
CID 54518029
(E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 137328311
N-[(4-chlorophenyl)iminomethyl]-N-methylcarbamoyl chloride;hydrochloride
CID 88811953
methyl (E)-2-[(4-chlorophenyl)methyliminomethyl]-3-hydroxybut-2-enoate
CID 137276913
ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate
CID 137147090

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of (Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one (CID 135482711) is (Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for (Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one is CC(=O)C(/C=N/c1ccc(Cl)cc1)=C(/C)O.
What is the InChIKey of (Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one?
The InChIKey is XDXCCCJFVAOODO-GLKCHUTISA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-8(15)12(9(2)16)7-14-11-5-3-10(13)4-6-11/h3-7,15H,1-2H3/b12-8-,14-7+.
What are the key properties of (Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one?
(Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one has a molecular weight of 237.69 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 135482711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).