3-[(2-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione

C13H16N4O4 — CID 107351753

IUPAC3-[(2-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
SMILESCCCC1NC(=O)N(Cc2cccc([N+](=O)[O-])c2N)C1=O
InChIInChI=1S/C13H16N4O4/c1-2-4-9-12(18)16(13(19)15-9)7-8-5-3-6-10(11(8)14)17(20)21/h3,5-6,9H,2,4,7,14H2,1H3,(H,15,19)
InChIKeyUICPHZHFTYPGCO-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.40
Rot. Bonds5

About 3-[(2-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione

3-[(2-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione (PubChem CID 107351753) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-[(2-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
PubChem CID107351753
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name3-[(2-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
SMILESCCCC1NC(=O)N(Cc2cccc([N+](=O)[O-])c2N)C1=O
InChIInChI=1S/C13H16N4O4/c1-2-4-9-12(18)16(13(19)15-9)7-8-5-3-6-10(11(8)14)17(20)21/h3,5-6,9H,2,4,7,14H2,1H3,(H,15,19)
InChIKeyUICPHZHFTYPGCO-UHFFFAOYSA-N
XLogP1.40
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
CID 62207137
3-[(2-chloro-5-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
CID 43169175
(5S)-3-[(3-ethoxy-4-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
CID 100631649
3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115776
2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350725
2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107351544
(5R)-3-[(2-methylquinolin-4-yl)methyl]-5-propylimidazolidine-2,4-dione
CID 95631707
2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 107351418
2-nitro-6-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]aniline
CID 107351631
2-[(3-methylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350692
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
2-[4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]phenyl]acetic acid
CID 105345329

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione?
The IUPAC name of 3-[(2-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione (CID 107351753) is 3-[(2-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[(2-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione?
The canonical SMILES for 3-[(2-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione is CCCC1NC(=O)N(Cc2cccc([N+](=O)[O-])c2N)C1=O.
What is the InChIKey of 3-[(2-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione?
The InChIKey is UICPHZHFTYPGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-2-4-9-12(18)16(13(19)15-9)7-8-5-3-6-10(11(8)14)17(20)21/h3,5-6,9H,2,4,7,14H2,1H3,(H,15,19).
What are the key properties of 3-[(2-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione?
3-[(2-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione has a molecular weight of 292.30 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione is sourced from PubChem (CID 107351753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).