4-(3-chlorophenyl)-9-oxo-2,3-dihydropyrrolo[3,2-b][1,8]naphthyridine-1,2-dicarboxylic acid

C18H12ClN3O5 — CID 19890886

IUPAC4-(3-chlorophenyl)-9-oxo-2,3-dihydropyrrolo[3,2-b][1,8]naphthyridine-1,2-dicarboxylic acid
SMILESO=C(O)C1Cc2c(c(=O)c3cccnc3n2-c2cccc(Cl)c2)N1C(=O)O
InChIInChI=1S/C18H12ClN3O5/c19-9-3-1-4-10(7-9)21-12-8-13(17(24)25)22(18(26)27)14(12)15(23)11-5-2-6-20-16(11)21/h1-7,13H,8H2,(H,24,25)(H,26,27)
InChIKeyYIRUPYSCJCXITR-UHFFFAOYSA-N
MW385.76 g/mol
LogP2.53
Rot. Bonds2

About 4-(3-chlorophenyl)-9-oxo-2,3-dihydropyrrolo[3,2-b][1,8]naphthyridine-1,2-dicarboxylic acid

4-(3-chlorophenyl)-9-oxo-2,3-dihydropyrrolo[3,2-b][1,8]naphthyridine-1,2-dicarboxylic acid (PubChem CID 19890886) has the molecular formula C18H12ClN3O5 and a molecular weight of 385.76 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-9-oxo-2,3-dihydropyrrolo[3,2-b][1,8]naphthyridine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-9-oxo-2,3-dihydropyrrolo[3,2-b][1,8]naphthyridine-1,2-dicarboxylic acid
PubChem CID19890886
Molecular FormulaC18H12ClN3O5
Molecular Weight385.76 g/mol
Exact Mass385.05
IUPAC Name4-(3-chlorophenyl)-9-oxo-2,3-dihydropyrrolo[3,2-b][1,8]naphthyridine-1,2-dicarboxylic acid
SMILESO=C(O)C1Cc2c(c(=O)c3cccnc3n2-c2cccc(Cl)c2)N1C(=O)O
InChIInChI=1S/C18H12ClN3O5/c19-9-3-1-4-10(7-9)21-12-8-13(17(24)25)22(18(26)27)14(12)15(23)11-5-2-6-20-16(11)21/h1-7,13H,8H2,(H,24,25)(H,26,27)
InChIKeyYIRUPYSCJCXITR-UHFFFAOYSA-N
XLogP2.53
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.76
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-9-oxo-2,3-dihydropyrrolo[3,2-b][1,8]naphthyridine-1,2-dicarboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-9-oxo-2,3-dihydropyrrolo[3,2-b][1,8]naphthyridine-1,2-dicarboxylic acid (CID 19890886) is 4-(3-chlorophenyl)-9-oxo-2,3-dihydropyrrolo[3,2-b][1,8]naphthyridine-1,2-dicarboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-9-oxo-2,3-dihydropyrrolo[3,2-b][1,8]naphthyridine-1,2-dicarboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-9-oxo-2,3-dihydropyrrolo[3,2-b][1,8]naphthyridine-1,2-dicarboxylic acid is O=C(O)C1Cc2c(c(=O)c3cccnc3n2-c2cccc(Cl)c2)N1C(=O)O.
What is the InChIKey of 4-(3-chlorophenyl)-9-oxo-2,3-dihydropyrrolo[3,2-b][1,8]naphthyridine-1,2-dicarboxylic acid?
The InChIKey is YIRUPYSCJCXITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O5/c19-9-3-1-4-10(7-9)21-12-8-13(17(24)25)22(18(26)27)14(12)15(23)11-5-2-6-20-16(11)21/h1-7,13H,8H2,(H,24,25)(H,26,27).
What are the key properties of 4-(3-chlorophenyl)-9-oxo-2,3-dihydropyrrolo[3,2-b][1,8]naphthyridine-1,2-dicarboxylic acid?
4-(3-chlorophenyl)-9-oxo-2,3-dihydropyrrolo[3,2-b][1,8]naphthyridine-1,2-dicarboxylic acid has a molecular weight of 385.76 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-9-oxo-2,3-dihydropyrrolo[3,2-b][1,8]naphthyridine-1,2-dicarboxylic acid is sourced from PubChem (CID 19890886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).