3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide

C14H14ClN3O4 — CID 20795719

IUPAC3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC2=C(Cl)C(=O)N(C)C2=O)c1O
InChIInChI=1S/C14H14ClN3O4/c1-17(2)12(20)7-5-4-6-8(11(7)19)16-10-9(15)13(21)18(3)14(10)22/h4-6,16,19H,1-3H3
InChIKeyQMIHKERDTBEQMH-UHFFFAOYSA-N
MW323.74 g/mol
LogP0.95
Rot. Bonds3

About 3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide

3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 20795719) has the molecular formula C14H14ClN3O4 and a molecular weight of 323.74 g/mol. Its IUPAC name is 3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID20795719
Molecular FormulaC14H14ClN3O4
Molecular Weight323.74 g/mol
Exact Mass323.07
IUPAC Name3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC2=C(Cl)C(=O)N(C)C2=O)c1O
InChIInChI=1S/C14H14ClN3O4/c1-17(2)12(20)7-5-4-6-8(11(7)19)16-10-9(15)13(21)18(3)14(10)22/h4-6,16,19H,1-3H3
InChIKeyQMIHKERDTBEQMH-UHFFFAOYSA-N
XLogP0.95
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide (CID 20795719) is 3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(NC2=C(Cl)C(=O)N(C)C2=O)c1O.
What is the InChIKey of 3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is QMIHKERDTBEQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O4/c1-17(2)12(20)7-5-4-6-8(11(7)19)16-10-9(15)13(21)18(3)14(10)22/h4-6,16,19H,1-3H3.
What are the key properties of 3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 323.74 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 20795719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).