1-[(5-chloro-2-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one

C13H14ClN3O3 — CID 116625210

IUPAC1-[(5-chloro-2-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(Cc2cc(Cl)ccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C13H14ClN3O3/c1-9(2)16-6-5-15(13(16)18)8-10-7-11(14)3-4-12(10)17(19)20/h3-7,9H,8H2,1-2H3
InChIKeyPSJDGYXUYPUQHV-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.84
Rot. Bonds4

About 1-[(5-chloro-2-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one

1-[(5-chloro-2-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one (PubChem CID 116625210) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 1-[(5-chloro-2-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one.

Molecular Properties

Compound Name1-[(5-chloro-2-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one
PubChem CID116625210
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name1-[(5-chloro-2-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(Cc2cc(Cl)ccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C13H14ClN3O3/c1-9(2)16-6-5-15(13(16)18)8-10-7-11(14)3-4-12(10)17(19)20/h3-7,9H,8H2,1-2H3
InChIKeyPSJDGYXUYPUQHV-UHFFFAOYSA-N
XLogP2.84
TPSA70.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.84
H-Bond Donors ≤ 50
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

1-[(5-chloro-2-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 79580942
3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one
CID 115669198
1-[(5-chloro-2-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 79580591
[1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methanol
CID 79580068
1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one
CID 80580461
2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid
CID 79580849
N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 79556012
2-(5-chloro-2-nitrophenyl)propan-1-ol
CID 10059144
1-[(2,6-dichlorophenyl)methyl]-3-propan-2-ylimidazol-2-one
CID 116624970
1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one
CID 79580919
4-chloro-1-nitro-2-[(2-propan-2-ylphenoxy)methyl]benzene
CID 79556511
N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79580674

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one?
The IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one (CID 116625210) is 1-[(5-chloro-2-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one.
What is the SMILES notation for 1-[(5-chloro-2-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one?
The canonical SMILES for 1-[(5-chloro-2-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one is CC(C)n1ccn(Cc2cc(Cl)ccc2[N+](=O)[O-])c1=O.
What is the InChIKey of 1-[(5-chloro-2-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one?
The InChIKey is PSJDGYXUYPUQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-9(2)16-6-5-15(13(16)18)8-10-7-11(14)3-4-12(10)17(19)20/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-[(5-chloro-2-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one?
1-[(5-chloro-2-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one has a molecular weight of 295.73 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one is sourced from PubChem (CID 116625210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).