ethane;(E)-1-imidazol-1-yl-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-en-1-one

C16H19N3O4 — CID 145229191

IUPACethane;(E)-1-imidazol-1-yl-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-en-1-one
SMILESCC.COc1ccc(/C=C(\C)C(=O)n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4.C2H6/c1-10(14(18)16-6-5-15-9-16)7-11-3-4-12(21-2)8-13(11)17(19)20;1-2/h3-9H,1-2H3;1-2H3/b10-7+;
InChIKeyFLBBWLGDTWLXHG-HCUGZAAXSA-N
MW317.35 g/mol
LogP3.57
Rot. Bonds4

About ethane;(E)-1-imidazol-1-yl-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-en-1-one

ethane;(E)-1-imidazol-1-yl-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-en-1-one (PubChem CID 145229191) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is ethane;(E)-1-imidazol-1-yl-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Nameethane;(E)-1-imidazol-1-yl-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-en-1-one
PubChem CID145229191
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Nameethane;(E)-1-imidazol-1-yl-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-en-1-one
SMILESCC.COc1ccc(/C=C(\C)C(=O)n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4.C2H6/c1-10(14(18)16-6-5-15-9-16)7-11-3-4-12(21-2)8-13(11)17(19)20;1-2/h3-9H,1-2H3;1-2H3/b10-7+;
InChIKeyFLBBWLGDTWLXHG-HCUGZAAXSA-N
XLogP3.57
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-3-(2-amino-4-methoxyphenyl)-1-imidazol-1-yl-2-methylprop-2-en-1-one
CID 130281378
1-imidazol-1-yl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-en-1-one
CID 78015757
(E)-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-enoic acid
CID 66774250
1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene
CID 68696051
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
1-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]-4-methoxy-2-nitrobenzene
CID 25050646
4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol
CID 170477231
1-[2-(2-bromophenyl)ethenyl]-4-methoxy-2-nitrobenzene
CID 53434856
4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde
CID 177352375
ethane;5-methoxy-2-nitrophenol
CID 143133372
sodium 4-methoxy-2-nitrobenzenethiol
CID 23676641
(Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 5372217

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-1-imidazol-1-yl-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-en-1-one?
The IUPAC name of ethane;(E)-1-imidazol-1-yl-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-en-1-one (CID 145229191) is ethane;(E)-1-imidazol-1-yl-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for ethane;(E)-1-imidazol-1-yl-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-en-1-one?
The canonical SMILES for ethane;(E)-1-imidazol-1-yl-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-en-1-one is CC.COc1ccc(/C=C(\C)C(=O)n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of ethane;(E)-1-imidazol-1-yl-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-en-1-one?
The InChIKey is FLBBWLGDTWLXHG-HCUGZAAXSA-N. The full InChI is InChI=1S/C14H13N3O4.C2H6/c1-10(14(18)16-6-5-15-9-16)7-11-3-4-12(21-2)8-13(11)17(19)20;1-2/h3-9H,1-2H3;1-2H3/b10-7+;.
What are the key properties of ethane;(E)-1-imidazol-1-yl-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-en-1-one?
ethane;(E)-1-imidazol-1-yl-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-en-1-one has a molecular weight of 317.35 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-1-imidazol-1-yl-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 145229191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).