2-[(3-formyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-nitrophenyl)acetic acid

C13H12N4O7 — CID 21453109

IUPAC2-[(3-formyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-nitrophenyl)acetic acid
SMILESO=CN1CCN(C(=O)NC(C(=O)O)c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C13H12N4O7/c18-7-15-5-6-16(13(15)22)12(21)14-10(11(19)20)8-1-3-9(4-2-8)17(23)24/h1-4,7,10H,5-6H2,(H,14,21)(H,19,20)
InChIKeyQVVRFFQORBGGTC-UHFFFAOYSA-N
MW336.26 g/mol
LogP0.32
Rot. Bonds5

About 2-[(3-formyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-nitrophenyl)acetic acid

2-[(3-formyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-nitrophenyl)acetic acid (PubChem CID 21453109) has the molecular formula C13H12N4O7 and a molecular weight of 336.26 g/mol. Its IUPAC name is 2-[(3-formyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-[(3-formyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-nitrophenyl)acetic acid
PubChem CID21453109
Molecular FormulaC13H12N4O7
Molecular Weight336.26 g/mol
Exact Mass336.07
IUPAC Name2-[(3-formyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-nitrophenyl)acetic acid
SMILESO=CN1CCN(C(=O)NC(C(=O)O)c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C13H12N4O7/c18-7-15-5-6-16(13(15)22)12(21)14-10(11(19)20)8-1-3-9(4-2-8)17(23)24/h1-4,7,10H,5-6H2,(H,14,21)(H,19,20)
InChIKeyQVVRFFQORBGGTC-UHFFFAOYSA-N
XLogP0.32
TPSA150.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(2S)-2-acetamido-2-(4-nitrophenyl)acetic acid
CID 14037273
2-(cyclopropylamino)-2-(4-nitrophenyl)acetic acid
CID 84747103
2-[[2-oxo-3-(piperidine-1-carbonyl)imidazolidine-1-carbonyl]amino]-2-phenylacetic acid
CID 21453115
2-[[3-(4-methylphenyl)sulfonyl-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetic acid
CID 21453212
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
(2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid
CID 175604373
2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
CID 20513762
(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane
CID 144760970
(2R)-2-(4-nitrophenyl)-2-sulfoacetic acid
CID 88716025
(2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid
CID 95564429
2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid
CID 84751162
N-[1-(4-nitrophenyl)-2-oxoethyl]acetamide
CID 174881625

Frequently Asked Questions

What is the IUPAC name of 2-[(3-formyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-nitrophenyl)acetic acid?
The IUPAC name of 2-[(3-formyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-nitrophenyl)acetic acid (CID 21453109) is 2-[(3-formyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-nitrophenyl)acetic acid.
What is the SMILES notation for 2-[(3-formyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-nitrophenyl)acetic acid?
The canonical SMILES for 2-[(3-formyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-nitrophenyl)acetic acid is O=CN1CCN(C(=O)NC(C(=O)O)c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 2-[(3-formyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-nitrophenyl)acetic acid?
The InChIKey is QVVRFFQORBGGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O7/c18-7-15-5-6-16(13(15)22)12(21)14-10(11(19)20)8-1-3-9(4-2-8)17(23)24/h1-4,7,10H,5-6H2,(H,14,21)(H,19,20).
What are the key properties of 2-[(3-formyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-nitrophenyl)acetic acid?
2-[(3-formyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-nitrophenyl)acetic acid has a molecular weight of 336.26 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-formyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-nitrophenyl)acetic acid is sourced from PubChem (CID 21453109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).