benzene-1,3-dicarboxylic acid;pyrrolidin-2-one

C12H13NO5 — CID 174301063

IUPACbenzene-1,3-dicarboxylic acid;pyrrolidin-2-one
SMILESO=C(O)c1cccc(C(=O)O)c1.O=C1CCCN1
InChIInChI=1S/C8H6O4.C4H7NO/c9-7(10)5-2-1-3-6(4-5)8(11)12;6-4-2-1-3-5-4/h1-4H,(H,9,10)(H,11,12);1-3H2,(H,5,6)
InChIKeySDKHOYZRPZOFCT-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.98
Rot. Bonds2

About benzene-1,3-dicarboxylic acid;pyrrolidin-2-one

benzene-1,3-dicarboxylic acid;pyrrolidin-2-one (PubChem CID 174301063) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;pyrrolidin-2-one.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;pyrrolidin-2-one
PubChem CID174301063
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namebenzene-1,3-dicarboxylic acid;pyrrolidin-2-one
SMILESO=C(O)c1cccc(C(=O)O)c1.O=C1CCCN1
InChIInChI=1S/C8H6O4.C4H7NO/c9-7(10)5-2-1-3-6(4-5)8(11)12;6-4-2-1-3-5-4/h1-4H,(H,9,10)(H,11,12);1-3H2,(H,5,6)
InChIKeySDKHOYZRPZOFCT-UHFFFAOYSA-N
XLogP0.98
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze benzene-1,3-dicarboxylic acid;pyrrolidin-2-one 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

sodium;carbonic acid;pyrrolidin-2-one
CID 19352761
benzene;1,1-difluoroethene;pyrrolidin-2-one
CID 174862990
benzene;cyclohexane;ethane;pyrrolidin-2-one
CID 157259097
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzyl benzoate;pyrrolidin-2-one
CID 159513468
benzene-1,3-dicarboxylic acid;1,10-dioxa-2,9-diazacyclohexadecane-11,16-dione
CID 67821551
3-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid
CID 63662325
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;pyrrolidin-2-one?
The IUPAC name of benzene-1,3-dicarboxylic acid;pyrrolidin-2-one (CID 174301063) is benzene-1,3-dicarboxylic acid;pyrrolidin-2-one.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;pyrrolidin-2-one?
The canonical SMILES for benzene-1,3-dicarboxylic acid;pyrrolidin-2-one is O=C(O)c1cccc(C(=O)O)c1.O=C1CCCN1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;pyrrolidin-2-one?
The InChIKey is SDKHOYZRPZOFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C4H7NO/c9-7(10)5-2-1-3-6(4-5)8(11)12;6-4-2-1-3-5-4/h1-4H,(H,9,10)(H,11,12);1-3H2,(H,5,6).
What are the key properties of benzene-1,3-dicarboxylic acid;pyrrolidin-2-one?
benzene-1,3-dicarboxylic acid;pyrrolidin-2-one has a molecular weight of 251.24 g/mol, XLogP of 0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;pyrrolidin-2-one is sourced from PubChem (CID 174301063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).