1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one

C13H16N4O3 — CID 80583184

IUPAC1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one
SMILESCCn1ccn(Cc2ccc([N+](=O)[O-])c(NC)c2)c1=O
InChIInChI=1S/C13H16N4O3/c1-3-15-6-7-16(13(15)18)9-10-4-5-12(17(19)20)11(8-10)14-2/h4-8,14H,3,9H2,1-2H3
InChIKeyITRAJTMXBLVDPL-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.67
Rot. Bonds5

About 1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one

1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one (PubChem CID 80583184) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one
PubChem CID80583184
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one
SMILESCCn1ccn(Cc2ccc([N+](=O)[O-])c(NC)c2)c1=O
InChIInChI=1S/C13H16N4O3/c1-3-15-6-7-16(13(15)18)9-10-4-5-12(17(19)20)11(8-10)14-2/h4-8,14H,3,9H2,1-2H3
InChIKeyITRAJTMXBLVDPL-UHFFFAOYSA-N
XLogP1.67
TPSA82.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Epicept NP-1
CID 5276854
N-(2-Nitrophenyl)-N'-[3-(1-pyrrolidinyl)propyl]urea
CID 2968203
N-(3-methoxypropyl)-N'-(4-methyl-2-nitrophenyl)thiourea
CID 2957231
1-Methyl-6-(3-nitro-phenyl)-1,3-dihydro-benzoimidazol-2-one
CID 9903502
N-[2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-nitrophenyl)urea
CID 24761371
Acetamide, N-(4-methyl-2-nitrophenyl)-
CID 69162
Acetamide, N-(4-butyl-2-nitrophenyl)-
CID 77228
N*1*-(5-Methyl-2-nitro-phenyl)-butane-1,4-diamine
CID 10489277
N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 2915848
1-Isopropyl-6-(3-nitro-phenyl)-1,3-dihydro-benzoimidazol-2-one
CID 44325706
N-allyl-N'-(4-methyl-2-nitrophenyl)thiourea
CID 2956489
N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 2915135

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one?
The IUPAC name of 1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one (CID 80583184) is 1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one.
What is the SMILES notation for 1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one?
The canonical SMILES for 1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one is CCn1ccn(Cc2ccc([N+](=O)[O-])c(NC)c2)c1=O.
What is the InChIKey of 1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one?
The InChIKey is ITRAJTMXBLVDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-15-6-7-16(13(15)18)9-10-4-5-12(17(19)20)11(8-10)14-2/h4-8,14H,3,9H2,1-2H3.
What are the key properties of 1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one?
1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one has a molecular weight of 276.30 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one is sourced from PubChem (CID 80583184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).