4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carboxylic acid

C17H14N2O5 — CID 22252976

IUPAC4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(N2C(=O)C3C(O)CCN3C2=O)c2ccccc12
InChIInChI=1S/C17H14N2O5/c20-13-7-8-18-14(13)15(21)19(17(18)24)12-6-5-11(16(22)23)9-3-1-2-4-10(9)12/h1-6,13-14,20H,7-8H2,(H,22,23)
InChIKeySJVVKNABSOPXFL-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.44
Rot. Bonds2

About 4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carboxylic acid

4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carboxylic acid (PubChem CID 22252976) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carboxylic acid
PubChem CID22252976
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(N2C(=O)C3C(O)CCN3C2=O)c2ccccc12
InChIInChI=1S/C17H14N2O5/c20-13-7-8-18-14(13)15(21)19(17(18)24)12-6-5-11(16(22)23)9-3-1-2-4-10(9)12/h1-6,13-14,20H,7-8H2,(H,22,23)
InChIKeySJVVKNABSOPXFL-UHFFFAOYSA-N
XLogP1.44
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carboxylic acid?
The IUPAC name of 4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carboxylic acid (CID 22252976) is 4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carboxylic acid?
The canonical SMILES for 4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carboxylic acid is O=C(O)c1ccc(N2C(=O)C3C(O)CCN3C2=O)c2ccccc12.
What is the InChIKey of 4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carboxylic acid?
The InChIKey is SJVVKNABSOPXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c20-13-7-8-18-14(13)15(21)19(17(18)24)12-6-5-11(16(22)23)9-3-1-2-4-10(9)12/h1-6,13-14,20H,7-8H2,(H,22,23).
What are the key properties of 4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carboxylic acid?
4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carboxylic acid has a molecular weight of 326.31 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 22252976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).