5-chloro-2-(1-hydroxy-4-methyl-3-oxopent-4-enyl)isoindole-1,3-dione

C14H12ClNO4 — CID 139691608

IUPAC5-chloro-2-(1-hydroxy-4-methyl-3-oxopent-4-enyl)isoindole-1,3-dione
SMILESC=C(C)C(=O)CC(O)N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C14H12ClNO4/c1-7(2)11(17)6-12(18)16-13(19)9-4-3-8(15)5-10(9)14(16)20/h3-5,12,18H,1,6H2,2H3
InChIKeyDLUDVUXKBBMSQN-UHFFFAOYSA-N
MW293.71 g/mol
LogP1.79
Rot. Bonds4

About 5-chloro-2-(1-hydroxy-4-methyl-3-oxopent-4-enyl)isoindole-1,3-dione

5-chloro-2-(1-hydroxy-4-methyl-3-oxopent-4-enyl)isoindole-1,3-dione (PubChem CID 139691608) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is 5-chloro-2-(1-hydroxy-4-methyl-3-oxopent-4-enyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-(1-hydroxy-4-methyl-3-oxopent-4-enyl)isoindole-1,3-dione
PubChem CID139691608
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Name5-chloro-2-(1-hydroxy-4-methyl-3-oxopent-4-enyl)isoindole-1,3-dione
SMILESC=C(C)C(=O)CC(O)N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C14H12ClNO4/c1-7(2)11(17)6-12(18)16-13(19)9-4-3-8(15)5-10(9)14(16)20/h3-5,12,18H,1,6H2,2H3
InChIKeyDLUDVUXKBBMSQN-UHFFFAOYSA-N
XLogP1.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(1-hydroxy-2,5-dimethyl-4-oxohex-5-enyl)isoindole-1,3-dione
CID 139691577
2-(1-hydroxy-5-methyl-4-oxohex-5-enyl)-5-methylisoindole-1,3-dione
CID 139691610
5-chloro-2-(2-hydroxyethyl)isoindole-1,3-dione
CID 13321636
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 113201438
N-tert-butyl-2-(5-chloro-1,3-dioxoisoindol-2-yl)acetamide
CID 113201500
N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]acetamide
CID 19169546
2-(5-chloro-2,3-dioxoindol-1-yl)-4-methylpentanoic acid
CID 67774720
5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 113201440
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042
3-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 113202338
5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione
CID 13245428
3,6-dichlorophenanthrene-9,10-dione
CID 15371518

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-hydroxy-4-methyl-3-oxopent-4-enyl)isoindole-1,3-dione?
The IUPAC name of 5-chloro-2-(1-hydroxy-4-methyl-3-oxopent-4-enyl)isoindole-1,3-dione (CID 139691608) is 5-chloro-2-(1-hydroxy-4-methyl-3-oxopent-4-enyl)isoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-(1-hydroxy-4-methyl-3-oxopent-4-enyl)isoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-(1-hydroxy-4-methyl-3-oxopent-4-enyl)isoindole-1,3-dione is C=C(C)C(=O)CC(O)N1C(=O)c2ccc(Cl)cc2C1=O.
What is the InChIKey of 5-chloro-2-(1-hydroxy-4-methyl-3-oxopent-4-enyl)isoindole-1,3-dione?
The InChIKey is DLUDVUXKBBMSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4/c1-7(2)11(17)6-12(18)16-13(19)9-4-3-8(15)5-10(9)14(16)20/h3-5,12,18H,1,6H2,2H3.
What are the key properties of 5-chloro-2-(1-hydroxy-4-methyl-3-oxopent-4-enyl)isoindole-1,3-dione?
5-chloro-2-(1-hydroxy-4-methyl-3-oxopent-4-enyl)isoindole-1,3-dione has a molecular weight of 293.71 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-hydroxy-4-methyl-3-oxopent-4-enyl)isoindole-1,3-dione is sourced from PubChem (CID 139691608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).