2-amino-4-benzyl-4-(3-nitrophenyl)-1H-imidazol-5-one

C16H14N4O3 — CID 75358707

IUPAC2-amino-4-benzyl-4-(3-nitrophenyl)-1H-imidazol-5-one
SMILESNC1=NC(Cc2ccccc2)(c2cccc([N+](=O)[O-])c2)C(=O)N1
InChIInChI=1S/C16H14N4O3/c17-15-18-14(21)16(19-15,10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)20(22)23/h1-9H,10H2,(H3,17,18,19,21)
InChIKeyQGEDLYFPRITRLM-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.48
Rot. Bonds4

About 2-amino-4-benzyl-4-(3-nitrophenyl)-1H-imidazol-5-one

2-amino-4-benzyl-4-(3-nitrophenyl)-1H-imidazol-5-one (PubChem CID 75358707) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-amino-4-benzyl-4-(3-nitrophenyl)-1H-imidazol-5-one.

Molecular Properties

Compound Name2-amino-4-benzyl-4-(3-nitrophenyl)-1H-imidazol-5-one
PubChem CID75358707
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name2-amino-4-benzyl-4-(3-nitrophenyl)-1H-imidazol-5-one
SMILESNC1=NC(Cc2ccccc2)(c2cccc([N+](=O)[O-])c2)C(=O)N1
InChIInChI=1S/C16H14N4O3/c17-15-18-14(21)16(19-15,10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)20(22)23/h1-9H,10H2,(H3,17,18,19,21)
InChIKeyQGEDLYFPRITRLM-UHFFFAOYSA-N
XLogP1.48
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4,4-dibenzyl-1H-imidazol-5-one
CID 82988396
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
4-[(3-chlorophenyl)methyl]-2,4-diphenyl-1H-imidazol-5-one
CID 71698058
[1-(3-nitrophenyl)cyclopropyl]methanol
CID 131010152
1-nitro-3-(phenylselanylmethyl)benzene
CID 71443025
3-methyl-3-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 43155325
5-benzyl-3-(3-nitrophenyl)-1H-pyrazole
CID 91385743
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
O-[2-(3-nitrophenyl)ethyl]hydroxylamine
CID 67062828
(3R)-3-ethyl-3-(3-nitrophenyl)piperidine-2,6-dione
CID 129396617

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-benzyl-4-(3-nitrophenyl)-1H-imidazol-5-one?
The IUPAC name of 2-amino-4-benzyl-4-(3-nitrophenyl)-1H-imidazol-5-one (CID 75358707) is 2-amino-4-benzyl-4-(3-nitrophenyl)-1H-imidazol-5-one.
What is the SMILES notation for 2-amino-4-benzyl-4-(3-nitrophenyl)-1H-imidazol-5-one?
The canonical SMILES for 2-amino-4-benzyl-4-(3-nitrophenyl)-1H-imidazol-5-one is NC1=NC(Cc2ccccc2)(c2cccc([N+](=O)[O-])c2)C(=O)N1.
What is the InChIKey of 2-amino-4-benzyl-4-(3-nitrophenyl)-1H-imidazol-5-one?
The InChIKey is QGEDLYFPRITRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c17-15-18-14(21)16(19-15,10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)20(22)23/h1-9H,10H2,(H3,17,18,19,21).
What are the key properties of 2-amino-4-benzyl-4-(3-nitrophenyl)-1H-imidazol-5-one?
2-amino-4-benzyl-4-(3-nitrophenyl)-1H-imidazol-5-one has a molecular weight of 310.31 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-benzyl-4-(3-nitrophenyl)-1H-imidazol-5-one is sourced from PubChem (CID 75358707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).