1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid

C13H10Cl2N2O3 — CID 79325609

IUPAC1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESO=C(Cn1cccc1C(=O)O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H10Cl2N2O3/c14-8-4-9(15)6-10(5-8)16-12(18)7-17-3-1-2-11(17)13(19)20/h1-6H,7H2,(H,16,18)(H,19,20)
InChIKeyBZZKSVIUAYNARG-UHFFFAOYSA-N
MW313.14 g/mol
LogP3.13
Rot. Bonds4

About 1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79325609) has the molecular formula C13H10Cl2N2O3 and a molecular weight of 313.14 g/mol. Its IUPAC name is 1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79325609
Molecular FormulaC13H10Cl2N2O3
Molecular Weight313.14 g/mol
Exact Mass312.01
IUPAC Name1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESO=C(Cn1cccc1C(=O)O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H10Cl2N2O3/c14-8-4-9(15)6-10(5-8)16-12(18)7-17-3-1-2-11(17)13(19)20/h1-6H,7H2,(H,16,18)(H,19,20)
InChIKeyBZZKSVIUAYNARG-UHFFFAOYSA-N
XLogP3.13
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 82107997
1-[2-(3-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325105
1-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 107605953
1-[2-[4-(2-hydroxyethyl)anilino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79323926
1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325428
N-(3,5-dichlorophenyl)-2-pyrrol-1-ylacetamide
CID 110688645
1-[2-oxo-2-(2,4,5-trifluoroanilino)ethyl]pyrrole-2-carboxylic acid
CID 79324400
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325397
1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324084
2-[2-[(3-chlorophenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79325438
N-(3,5-dichlorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetamide
CID 126213434
1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 83170239

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79325609) is 1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid is O=C(Cn1cccc1C(=O)O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is BZZKSVIUAYNARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3/c14-8-4-9(15)6-10(5-8)16-12(18)7-17-3-1-2-11(17)13(19)20/h1-6H,7H2,(H,16,18)(H,19,20).
What are the key properties of 1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 313.14 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79325609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).