7-chloro-6-[(2,5-dimethylpyrrol-1-yl)amino]-1-ethyl-2,4-dioxoquinoline-3-carboxylic acid

C18H18ClN3O4 — CID 69081749

IUPAC7-chloro-6-[(2,5-dimethylpyrrol-1-yl)amino]-1-ethyl-2,4-dioxoquinoline-3-carboxylic acid
SMILESCCN1C(=O)C(C(=O)O)C(=O)c2cc(Nn3c(C)ccc3C)c(Cl)cc21
InChIInChI=1S/C18H18ClN3O4/c1-4-21-14-8-12(19)13(20-22-9(2)5-6-10(22)3)7-11(14)16(23)15(17(21)24)18(25)26/h5-8,15,20H,4H2,1-3H3,(H,25,26)
InChIKeyNRGVPLUDFPQRAU-UHFFFAOYSA-N
MW375.81 g/mol
LogP2.88
Rot. Bonds4

About 7-chloro-6-[(2,5-dimethylpyrrol-1-yl)amino]-1-ethyl-2,4-dioxoquinoline-3-carboxylic acid

7-chloro-6-[(2,5-dimethylpyrrol-1-yl)amino]-1-ethyl-2,4-dioxoquinoline-3-carboxylic acid (PubChem CID 69081749) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is 7-chloro-6-[(2,5-dimethylpyrrol-1-yl)amino]-1-ethyl-2,4-dioxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-6-[(2,5-dimethylpyrrol-1-yl)amino]-1-ethyl-2,4-dioxoquinoline-3-carboxylic acid
PubChem CID69081749
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name7-chloro-6-[(2,5-dimethylpyrrol-1-yl)amino]-1-ethyl-2,4-dioxoquinoline-3-carboxylic acid
SMILESCCN1C(=O)C(C(=O)O)C(=O)c2cc(Nn3c(C)ccc3C)c(Cl)cc21
InChIInChI=1S/C18H18ClN3O4/c1-4-21-14-8-12(19)13(20-22-9(2)5-6-10(22)3)7-11(14)16(23)15(17(21)24)18(25)26/h5-8,15,20H,4H2,1-3H3,(H,25,26)
InChIKeyNRGVPLUDFPQRAU-UHFFFAOYSA-N
XLogP2.88
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[(2,5-dimethylpyrrol-1-yl)amino]-1-ethyl-2,4-dioxoquinoline-3-carboxylic acid?
The IUPAC name of 7-chloro-6-[(2,5-dimethylpyrrol-1-yl)amino]-1-ethyl-2,4-dioxoquinoline-3-carboxylic acid (CID 69081749) is 7-chloro-6-[(2,5-dimethylpyrrol-1-yl)amino]-1-ethyl-2,4-dioxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-chloro-6-[(2,5-dimethylpyrrol-1-yl)amino]-1-ethyl-2,4-dioxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-chloro-6-[(2,5-dimethylpyrrol-1-yl)amino]-1-ethyl-2,4-dioxoquinoline-3-carboxylic acid is CCN1C(=O)C(C(=O)O)C(=O)c2cc(Nn3c(C)ccc3C)c(Cl)cc21.
What is the InChIKey of 7-chloro-6-[(2,5-dimethylpyrrol-1-yl)amino]-1-ethyl-2,4-dioxoquinoline-3-carboxylic acid?
The InChIKey is NRGVPLUDFPQRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-4-21-14-8-12(19)13(20-22-9(2)5-6-10(22)3)7-11(14)16(23)15(17(21)24)18(25)26/h5-8,15,20H,4H2,1-3H3,(H,25,26).
What are the key properties of 7-chloro-6-[(2,5-dimethylpyrrol-1-yl)amino]-1-ethyl-2,4-dioxoquinoline-3-carboxylic acid?
7-chloro-6-[(2,5-dimethylpyrrol-1-yl)amino]-1-ethyl-2,4-dioxoquinoline-3-carboxylic acid has a molecular weight of 375.81 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[(2,5-dimethylpyrrol-1-yl)amino]-1-ethyl-2,4-dioxoquinoline-3-carboxylic acid is sourced from PubChem (CID 69081749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).