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

C14H13N3O4 — CID 78015757

IUPAC1-imidazol-1-yl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-en-1-one
SMILESCOc1ccc(C=C(C)C(=O)n2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4/c1-10(14(18)16-6-5-15-9-16)7-11-3-4-13(21-2)12(8-11)17(19)20/h3-9H,1-2H3
InChIKeyPEWPHARZVFZRAF-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.54
Rot. Bonds4

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

1-imidazol-1-yl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-en-1-one (PubChem CID 78015757) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-imidazol-1-yl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-imidazol-1-yl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-en-1-one
PubChem CID78015757
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name1-imidazol-1-yl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-en-1-one
SMILESCOc1ccc(C=C(C)C(=O)n2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4/c1-10(14(18)16-6-5-15-9-16)7-11-3-4-13(21-2)12(8-11)17(19)20/h3-9H,1-2H3
InChIKeyPEWPHARZVFZRAF-UHFFFAOYSA-N
XLogP2.54
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.54
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

ethane;(E)-1-imidazol-1-yl-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-en-1-one
CID 145229191
N,N-diethyl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-enamide
CID 78015760
4-methoxy-3-nitrobenzaldehyde
CID 700608
(E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53330139
(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 1285852
4-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2-dimethylbenzene
CID 11000537
(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enehydrazide
CID 91684043
1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 3943394
[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]urea
CID 71670048
3-methoxy-5-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenol
CID 25050820
4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid
CID 2980202
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-imidazol-1-yl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-en-1-one (CID 78015757) is 1-imidazol-1-yl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-imidazol-1-yl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-imidazol-1-yl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-en-1-one is COc1ccc(C=C(C)C(=O)n2ccnc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-imidazol-1-yl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-en-1-one?
The InChIKey is PEWPHARZVFZRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-10(14(18)16-6-5-15-9-16)7-11-3-4-13(21-2)12(8-11)17(19)20/h3-9H,1-2H3.
What are the key properties of 1-imidazol-1-yl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-en-1-one?
1-imidazol-1-yl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-en-1-one has a molecular weight of 287.28 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 78015757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).