2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide

C13H12ClN3O4 — CID 168556316

IUPAC2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide
SMILESNC(=O)c1ccc(NC2=CC(=O)N(CCO)C2=O)cc1Cl
InChIInChI=1S/C13H12ClN3O4/c14-9-5-7(1-2-8(9)12(15)20)16-10-6-11(19)17(3-4-18)13(10)21/h1-2,5-6,16,18H,3-4H2,(H2,15,20)
InChIKeyQBPYBCQPRJTVLT-UHFFFAOYSA-N
MW309.71 g/mol
LogP0.10
Rot. Bonds5

About 2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide

2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide (PubChem CID 168556316) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is 2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide
PubChem CID168556316
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC Name2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide
SMILESNC(=O)c1ccc(NC2=CC(=O)N(CCO)C2=O)cc1Cl
InChIInChI=1S/C13H12ClN3O4/c14-9-5-7(1-2-8(9)12(15)20)16-10-6-11(19)17(3-4-18)13(10)21/h1-2,5-6,16,18H,3-4H2,(H2,15,20)
InChIKeyQBPYBCQPRJTVLT-UHFFFAOYSA-N
XLogP0.10
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 50.10
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-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
3-[3-chloro-4-(2,2-difluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557623
2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168560545
3-[3-chloro-4-(4-propanoylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559843
3-[3-chloro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559648
3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557854
1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione
CID 168556665
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
CID 168555975
N-[2-fluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168560488
3-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]prop-2-enoic acid
CID 168559932

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide?
The IUPAC name of 2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide (CID 168556316) is 2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide.
What is the SMILES notation for 2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide?
The canonical SMILES for 2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide is NC(=O)c1ccc(NC2=CC(=O)N(CCO)C2=O)cc1Cl.
What is the InChIKey of 2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide?
The InChIKey is QBPYBCQPRJTVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c14-9-5-7(1-2-8(9)12(15)20)16-10-6-11(19)17(3-4-18)13(10)21/h1-2,5-6,16,18H,3-4H2,(H2,15,20).
What are the key properties of 2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide?
2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide has a molecular weight of 309.71 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide is sourced from PubChem (CID 168556316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).