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

C13H15N3O4 — CID 116624304

IUPAC1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one
SMILESCCn1ccn(Cc2ccc(OC)c([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C13H15N3O4/c1-3-14-6-7-15(13(14)17)9-10-4-5-12(20-2)11(8-10)16(18)19/h4-8H,3,9H2,1-2H3
InChIKeyHBNLZAINNXSWPZ-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.63
Rot. Bonds5

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

1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one (PubChem CID 116624304) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one
PubChem CID116624304
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one
SMILESCCn1ccn(Cc2ccc(OC)c([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C13H15N3O4/c1-3-14-6-7-15(13(14)17)9-10-4-5-12(20-2)11(8-10)16(18)19/h4-8H,3,9H2,1-2H3
InChIKeyHBNLZAINNXSWPZ-UHFFFAOYSA-N
XLogP1.63
TPSA79.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.63
H-Bond Donors ≤ 50
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

1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one
CID 80583184
1-[(4-methoxy-3-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79113726
6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one
CID 114582118
1-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]imidazol-2-one
CID 116624396
N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 119927956
1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone
CID 79107568
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole
CID 1424792
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one
CID 17175103
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one?
The IUPAC name of 1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one (CID 116624304) is 1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one.
What is the SMILES notation for 1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one?
The canonical SMILES for 1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one is CCn1ccn(Cc2ccc(OC)c([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one?
The InChIKey is HBNLZAINNXSWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-3-14-6-7-15(13(14)17)9-10-4-5-12(20-2)11(8-10)16(18)19/h4-8H,3,9H2,1-2H3.
What are the key properties of 1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one?
1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one has a molecular weight of 277.28 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one is sourced from PubChem (CID 116624304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).