6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid

C14H13ClN2O5 — CID 168560083

IUPAC6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid
SMILESCc1ccc(Cl)c(C(=O)O)c1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C14H13ClN2O5/c1-7-2-3-8(15)11(14(21)22)12(7)16-9-6-10(19)17(4-5-18)13(9)20/h2-3,6,16,18H,4-5H2,1H3,(H,21,22)
InChIKeyFNZUKBGWEDEJLV-UHFFFAOYSA-N
MW324.72 g/mol
LogP1.00
Rot. Bonds5

About 6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid

6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid (PubChem CID 168560083) has the molecular formula C14H13ClN2O5 and a molecular weight of 324.72 g/mol. Its IUPAC name is 6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid
PubChem CID168560083
Molecular FormulaC14H13ClN2O5
Molecular Weight324.72 g/mol
Exact Mass324.05
IUPAC Name6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid
SMILESCc1ccc(Cl)c(C(=O)O)c1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C14H13ClN2O5/c1-7-2-3-8(15)11(14(21)22)12(7)16-9-6-10(19)17(4-5-18)13(9)20/h2-3,6,16,18H,4-5H2,1H3,(H,21,22)
InChIKeyFNZUKBGWEDEJLV-UHFFFAOYSA-N
XLogP1.00
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168558075
3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168557071
1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
CID 168555975
3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557091
N-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylphenyl]acetamide
CID 168556139
3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560350
methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168556225
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
1-(2-hydroxyethyl)-3-(2-methyl-5-nitroanilino)pyrrole-2,5-dione
CID 16647768
1-(2-hydroxyethyl)-3-[(7-methylquinolin-8-yl)amino]pyrrole-2,5-dione
CID 168559140
1-(2-hydroxyethyl)-3-(2-methyl-5-propan-2-yloxyanilino)pyrrole-2,5-dione
CID 168557285

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid?
The IUPAC name of 6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid (CID 168560083) is 6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid?
The canonical SMILES for 6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid is Cc1ccc(Cl)c(C(=O)O)c1NC1=CC(=O)N(CCO)C1=O.
What is the InChIKey of 6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid?
The InChIKey is FNZUKBGWEDEJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O5/c1-7-2-3-8(15)11(14(21)22)12(7)16-9-6-10(19)17(4-5-18)13(9)20/h2-3,6,16,18H,4-5H2,1H3,(H,21,22).
What are the key properties of 6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid?
6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid has a molecular weight of 324.72 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 168560083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).