1-[2-(4-chloroanilino)-2-oxoethyl]pyrrole-3-carboxylic acid

C13H11ClN2O3 — CID 79103879

IUPAC1-[2-(4-chloroanilino)-2-oxoethyl]pyrrole-3-carboxylic acid
SMILESO=C(Cn1ccc(C(=O)O)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O3/c14-10-1-3-11(4-2-10)15-12(17)8-16-6-5-9(7-16)13(18)19/h1-7H,8H2,(H,15,17)(H,18,19)
InChIKeyMQPWKYGKQCKHMJ-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.48
Rot. Bonds4

About 1-[2-(4-chloroanilino)-2-oxoethyl]pyrrole-3-carboxylic acid

1-[2-(4-chloroanilino)-2-oxoethyl]pyrrole-3-carboxylic acid (PubChem CID 79103879) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is 1-[2-(4-chloroanilino)-2-oxoethyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chloroanilino)-2-oxoethyl]pyrrole-3-carboxylic acid
PubChem CID79103879
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Name1-[2-(4-chloroanilino)-2-oxoethyl]pyrrole-3-carboxylic acid
SMILESO=C(Cn1ccc(C(=O)O)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O3/c14-10-1-3-11(4-2-10)15-12(17)8-16-6-5-9(7-16)13(18)19/h1-7H,8H2,(H,15,17)(H,18,19)
InChIKeyMQPWKYGKQCKHMJ-UHFFFAOYSA-N
XLogP2.48
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-2-(3-propanoylpyrrol-1-yl)acetamide
CID 79098178
N-(4-chlorophenyl)-2-[3-(1-hydroxypropyl)pyrrol-1-yl]acetamide
CID 79104858
2-(3-acetylpyrrol-1-yl)-N-(4-bromophenyl)acetamide
CID 79107153
1-[2-(carbamoylamino)-2-oxoethyl]pyrrole-3-carboxylic acid
CID 79103520
1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrole-3-carboxylic acid
CID 79103265
N-(3-chlorophenyl)-2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetamide
CID 79108257
2-[4-(aminomethyl)imidazol-1-yl]-N-(4-chlorophenyl)acetamide
CID 106718057
N,N'-bis(4-chlorophenyl)-3-oxopentanediamide
CID 12654887
5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 2732371
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502522
1-[2-(4-chloroanilino)-2-oxoethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372355
4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 126170163

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloroanilino)-2-oxoethyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-(4-chloroanilino)-2-oxoethyl]pyrrole-3-carboxylic acid (CID 79103879) is 1-[2-(4-chloroanilino)-2-oxoethyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chloroanilino)-2-oxoethyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-chloroanilino)-2-oxoethyl]pyrrole-3-carboxylic acid is O=C(Cn1ccc(C(=O)O)c1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chloroanilino)-2-oxoethyl]pyrrole-3-carboxylic acid?
The InChIKey is MQPWKYGKQCKHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c14-10-1-3-11(4-2-10)15-12(17)8-16-6-5-9(7-16)13(18)19/h1-7H,8H2,(H,15,17)(H,18,19).
What are the key properties of 1-[2-(4-chloroanilino)-2-oxoethyl]pyrrole-3-carboxylic acid?
1-[2-(4-chloroanilino)-2-oxoethyl]pyrrole-3-carboxylic acid has a molecular weight of 278.70 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloroanilino)-2-oxoethyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 79103879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).