1-(2,5-dioxopyrrol-1-yl)-6,6-dimethyl-4-oxoheptane-2-sulfinic acid

C13H19NO5S — CID 159780277

IUPAC1-(2,5-dioxopyrrol-1-yl)-6,6-dimethyl-4-oxoheptane-2-sulfinic acid
SMILESCC(C)(C)CC(=O)CC(CN1C(=O)C=CC1=O)S(=O)O
InChIInChI=1S/C13H19NO5S/c1-13(2,3)7-9(15)6-10(20(18)19)8-14-11(16)4-5-12(14)17/h4-5,10H,6-8H2,1-3H3,(H,18,19)
InChIKeyFSQPFIMSDMBVMN-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.90
Rot. Bonds6

About 1-(2,5-dioxopyrrol-1-yl)-6,6-dimethyl-4-oxoheptane-2-sulfinic acid

1-(2,5-dioxopyrrol-1-yl)-6,6-dimethyl-4-oxoheptane-2-sulfinic acid (PubChem CID 159780277) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrol-1-yl)-6,6-dimethyl-4-oxoheptane-2-sulfinic acid.

Molecular Properties

Compound Name1-(2,5-dioxopyrrol-1-yl)-6,6-dimethyl-4-oxoheptane-2-sulfinic acid
PubChem CID159780277
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name1-(2,5-dioxopyrrol-1-yl)-6,6-dimethyl-4-oxoheptane-2-sulfinic acid
SMILESCC(C)(C)CC(=O)CC(CN1C(=O)C=CC1=O)S(=O)O
InChIInChI=1S/C13H19NO5S/c1-13(2,3)7-9(15)6-10(20(18)19)8-14-11(16)4-5-12(14)17/h4-5,10H,6-8H2,1-3H3,(H,18,19)
InChIKeyFSQPFIMSDMBVMN-UHFFFAOYSA-N
XLogP0.90
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,5-dioxopyrrol-1-yl)-6,6-dimethyl-4-oxoheptane-2-sulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-hydroxy-2,3-dimethylbutyl)pyrrole-2,5-dione
CID 121483270
1-[(2S)-1-amino-5,5-dimethyl-3-oxohexan-2-yl]pyrrole-2,5-dione
CID 130376840
tert-butyl 2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate
CID 90457852
1-[(3S)-4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione
CID 139814524
1-[(2R,3R)-4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione
CID 84820686
1-(3-amino-2-oxopropyl)pyrrole-2,5-dione
CID 174707284
1-amino-4,4-dimethylpentan-2-one
CID 54132585
2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one
CID 167674911
1-[2-(2-hydroxyethyl)pentyl]pyrrole-2,5-dione
CID 106116952
2-[(2,5-dioxopyrrol-1-yl)methyl]pentanoic acid
CID 65221515
1-(2-cyclopropyl-2-hydroxyethyl)pyrrole-2,5-dione
CID 63296638
3,7,7-trimethyl-5-oxooctanenitrile
CID 129272381

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrol-1-yl)-6,6-dimethyl-4-oxoheptane-2-sulfinic acid?
The IUPAC name of 1-(2,5-dioxopyrrol-1-yl)-6,6-dimethyl-4-oxoheptane-2-sulfinic acid (CID 159780277) is 1-(2,5-dioxopyrrol-1-yl)-6,6-dimethyl-4-oxoheptane-2-sulfinic acid.
What is the SMILES notation for 1-(2,5-dioxopyrrol-1-yl)-6,6-dimethyl-4-oxoheptane-2-sulfinic acid?
The canonical SMILES for 1-(2,5-dioxopyrrol-1-yl)-6,6-dimethyl-4-oxoheptane-2-sulfinic acid is CC(C)(C)CC(=O)CC(CN1C(=O)C=CC1=O)S(=O)O.
What is the InChIKey of 1-(2,5-dioxopyrrol-1-yl)-6,6-dimethyl-4-oxoheptane-2-sulfinic acid?
The InChIKey is FSQPFIMSDMBVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-13(2,3)7-9(15)6-10(20(18)19)8-14-11(16)4-5-12(14)17/h4-5,10H,6-8H2,1-3H3,(H,18,19).
What are the key properties of 1-(2,5-dioxopyrrol-1-yl)-6,6-dimethyl-4-oxoheptane-2-sulfinic acid?
1-(2,5-dioxopyrrol-1-yl)-6,6-dimethyl-4-oxoheptane-2-sulfinic acid has a molecular weight of 301.36 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxopyrrol-1-yl)-6,6-dimethyl-4-oxoheptane-2-sulfinic acid is sourced from PubChem (CID 159780277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).