4-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid

C16H13N3O4 — CID 7345820

IUPAC4-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid
SMILESCN1C(=O)N/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C16H13N3O4/c1-18-14(20)13(17-16(18)23)9-12-3-2-8-19(12)11-6-4-10(5-7-11)15(21)22/h2-9H,1H3,(H,17,23)(H,21,22)/b13-9+
InChIKeyJRTWICWVHKUZKO-UKTHLTGXSA-N
MW311.30 g/mol
LogP1.70
Rot. Bonds3

About 4-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid

4-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid (PubChem CID 7345820) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid
PubChem CID7345820
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name4-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid
SMILESCN1C(=O)N/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C16H13N3O4/c1-18-14(20)13(17-16(18)23)9-12-3-2-8-19(12)11-6-4-10(5-7-11)15(21)22/h2-9H,1H3,(H,17,23)(H,21,22)/b13-9+
InChIKeyJRTWICWVHKUZKO-UKTHLTGXSA-N
XLogP1.70
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid (CID 7345820) is 4-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid is CN1C(=O)N/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is JRTWICWVHKUZKO-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-18-14(20)13(17-16(18)23)9-12-3-2-8-19(12)11-6-4-10(5-7-11)15(21)22/h2-9H,1H3,(H,17,23)(H,21,22)/b13-9+.
What are the key properties of 4-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid?
4-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 311.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 7345820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).