2-[4-methylidene-3-[(3-nitrophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetic acid

C13H11N3O6 — CID 10494769

IUPAC2-[4-methylidene-3-[(3-nitrophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetic acid
SMILESC=C1C(=O)N(CC(=O)O)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O6/c1-8-12(19)15(7-11(17)18)13(20)14(8)6-9-3-2-4-10(5-9)16(21)22/h2-5H,1,6-7H2,(H,17,18)
InChIKeyBEVCFRPRMCYQIE-UHFFFAOYSA-N
MW305.25 g/mol
LogP0.96
Rot. Bonds5

About 2-[4-methylidene-3-[(3-nitrophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetic acid

2-[4-methylidene-3-[(3-nitrophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetic acid (PubChem CID 10494769) has the molecular formula C13H11N3O6 and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-[4-methylidene-3-[(3-nitrophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methylidene-3-[(3-nitrophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetic acid
PubChem CID10494769
Molecular FormulaC13H11N3O6
Molecular Weight305.25 g/mol
Exact Mass305.06
IUPAC Name2-[4-methylidene-3-[(3-nitrophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetic acid
SMILESC=C1C(=O)N(CC(=O)O)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O6/c1-8-12(19)15(7-11(17)18)13(20)14(8)6-9-3-2-4-10(5-9)16(21)22/h2-5H,1,6-7H2,(H,17,18)
InChIKeyBEVCFRPRMCYQIE-UHFFFAOYSA-N
XLogP0.96
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(4-Methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 3426586
2-(3-((3-Nitrophenyl)methyl)-2,4,5-trioxoimidazolidin-1-yl)acetic acid
CID 9926581
3-(3-Nitrobenzyl)-4,5-dioxo-2-thioxoimidazolidine-1-acetic acid
CID 10639626
3-(3-Nitrobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-acetic acid
CID 10685984
[3-(4-Chloro-3-nitro-benzyl)-2,4,5-trioxo-imidazolidin-1-yl]-acetic acid
CID 10807201
2-[3-[(4-Chloro-3-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]acetic acid
CID 10830088
2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1201064
2-[3-(4-Nitrobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
CID 2767617
3-(3-Nitrobenzyl)-2,4-dioxoimidazolidine-1-acetic acid
CID 10565626
Ethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
CID 10568788
2-[3-[2-(3-Nitrophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 10615712
3-(3-Nitrobenzyl)-2-methylidene-4,5-dioxoimidazolidine-1-acetic acid
CID 10638264

Frequently Asked Questions

What is the IUPAC name of 2-[4-methylidene-3-[(3-nitrophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[4-methylidene-3-[(3-nitrophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetic acid (CID 10494769) is 2-[4-methylidene-3-[(3-nitrophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-methylidene-3-[(3-nitrophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-methylidene-3-[(3-nitrophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetic acid is C=C1C(=O)N(CC(=O)O)C(=O)N1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-methylidene-3-[(3-nitrophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The InChIKey is BEVCFRPRMCYQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O6/c1-8-12(19)15(7-11(17)18)13(20)14(8)6-9-3-2-4-10(5-9)16(21)22/h2-5H,1,6-7H2,(H,17,18).
What are the key properties of 2-[4-methylidene-3-[(3-nitrophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetic acid?
2-[4-methylidene-3-[(3-nitrophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetic acid has a molecular weight of 305.25 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methylidene-3-[(3-nitrophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 10494769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).