5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid

C11H11ClN2O3 — CID 168509330

IUPAC5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C11H11ClN2O3/c12-3-7-1-10(15)14(6-7)9-2-8(11(16)17)4-13-5-9/h2,4-5,7H,1,3,6H2,(H,16,17)
InChIKeyQPROTHUPXNCPAI-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.37
Rot. Bonds3

About 5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid

5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 168509330) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
PubChem CID168509330
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C11H11ClN2O3/c12-3-7-1-10(15)14(6-7)9-2-8(11(16)17)4-13-5-9/h2,4-5,7H,1,3,6H2,(H,16,17)
InChIKeyQPROTHUPXNCPAI-UHFFFAOYSA-N
XLogP1.37
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168668682
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168509328
5-(4-ethenyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168686328
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
CID 168507565
3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508534
4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168509002
6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 168509177
3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508998
methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
CID 168666755
tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168506924
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168508820
3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168506006

Frequently Asked Questions

What is the IUPAC name of 5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 168509330) is 5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(N2CC(CCl)CC2=O)c1.
What is the InChIKey of 5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is QPROTHUPXNCPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c12-3-7-1-10(15)14(6-7)9-2-8(11(16)17)4-13-5-9/h2,4-5,7H,1,3,6H2,(H,16,17).
What are the key properties of 5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid?
5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 254.67 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 168509330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).