3-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid

C16H13N3O4 — CID 126199079

IUPAC3-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid
SMILESCN1C(=O)N/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C16H13N3O4/c1-18-14(20)13(17-16(18)23)9-12-6-3-7-19(12)11-5-2-4-10(8-11)15(21)22/h2-9H,1H3,(H,17,23)(H,21,22)/b13-9+
InChIKeyFZYDWROKXBYVBQ-UKTHLTGXSA-N
MW311.30 g/mol
LogP1.70
Rot. Bonds3

About 3-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid

3-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid (PubChem CID 126199079) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid
PubChem CID126199079
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name3-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid
SMILESCN1C(=O)N/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C16H13N3O4/c1-18-14(20)13(17-16(18)23)9-12-6-3-7-19(12)11-5-2-4-10(8-11)15(21)22/h2-9H,1H3,(H,17,23)(H,21,22)/b13-9+
InChIKeyFZYDWROKXBYVBQ-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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Related Compounds

(5E)-3-methyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]imidazolidine-2,4-dione
CID 126198877
3-[2-[(E)-[1-(3-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 155532329
3-[2-[(Z)-[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126098399
3-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 21233830
3-[2-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 7319926
3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126112172
3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate
CID 6104166
3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate
CID 7046121
3-[2-[[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 1018730
3-[2-[(E)-[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126089842
3-[[4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126202491
(5E)-3-propyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]imidazolidine-2,4-dione
CID 126228553

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid (CID 126199079) is 3-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid is CN1C(=O)N/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O.
What is the InChIKey of 3-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is FZYDWROKXBYVBQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-18-14(20)13(17-16(18)23)9-12-6-3-7-19(12)11-5-2-4-10(8-11)15(21)22/h2-9H,1H3,(H,17,23)(H,21,22)/b13-9+.
What are the key properties of 3-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid?
3-[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 3-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126199079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).