2-chloro-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoic acid

C12H12ClNO4 — CID 106500672

IUPAC2-chloro-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoic acid
SMILESCN1CCC(Oc2ccc(Cl)c(C(=O)O)c2)C1=O
InChIInChI=1S/C12H12ClNO4/c1-14-5-4-10(11(14)15)18-7-2-3-9(13)8(6-7)12(16)17/h2-3,6,10H,4-5H2,1H3,(H,16,17)
InChIKeyKLRBNZHVNHPXIC-UHFFFAOYSA-N
MW269.68 g/mol
LogP1.65
Rot. Bonds3

About 2-chloro-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoic acid

2-chloro-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoic acid (PubChem CID 106500672) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 2-chloro-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoic acid.

Molecular Properties

Compound Name2-chloro-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoic acid
PubChem CID106500672
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name2-chloro-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoic acid
SMILESCN1CCC(Oc2ccc(Cl)c(C(=O)O)c2)C1=O
InChIInChI=1S/C12H12ClNO4/c1-14-5-4-10(11(14)15)18-7-2-3-9(13)8(6-7)12(16)17/h2-3,6,10H,4-5H2,1H3,(H,16,17)
InChIKeyKLRBNZHVNHPXIC-UHFFFAOYSA-N
XLogP1.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-cyclohex-2-en-1-yloxybenzoic acid
CID 106500787
2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 55153382
3-[[(1R)-1-hydroxy-2,3-dihydro-1H-inden-5-yl]oxy]-1-methylpyrrolidin-2-one
CID 114091306
3-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxy]-1-methylpyrrolidin-2-one
CID 107682787
4-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzenesulfonamide
CID 82911782
3-[4-[1-(ethylamino)ethyl]-3-fluorophenoxy]-1-methylpyrrolidin-2-one
CID 107717043
5-(2-bicyclo[2.2.1]heptanyloxy)-2-chlorobenzoic acid
CID 114245371
(E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid
CID 115957093
3-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-1-methylpyrrolidin-2-one
CID 77034833
2,5-dichloro-4-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzenesulfonamide
CID 82914293
N-[2-methyl-4-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]oxyphenyl]thiadiazole-5-carboxamide
CID 124874989
3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoic acid
CID 59761138

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoic acid?
The IUPAC name of 2-chloro-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoic acid (CID 106500672) is 2-chloro-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoic acid.
What is the SMILES notation for 2-chloro-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoic acid?
The canonical SMILES for 2-chloro-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoic acid is CN1CCC(Oc2ccc(Cl)c(C(=O)O)c2)C1=O.
What is the InChIKey of 2-chloro-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoic acid?
The InChIKey is KLRBNZHVNHPXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-14-5-4-10(11(14)15)18-7-2-3-9(13)8(6-7)12(16)17/h2-3,6,10H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-chloro-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoic acid?
2-chloro-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoic acid has a molecular weight of 269.68 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoic acid is sourced from PubChem (CID 106500672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).