ethyl (E)-2-(1-methylimidazol-2-yl)-3-(3-nitrophenyl)prop-2-enoate

C15H15N3O4 — CID 51093292

IUPACethyl (E)-2-(1-methylimidazol-2-yl)-3-(3-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)c1nccn1C
InChIInChI=1S/C15H15N3O4/c1-3-22-15(19)13(14-16-7-8-17(14)2)10-11-5-4-6-12(9-11)18(20)21/h4-10H,3H2,1-2H3/b13-10+
InChIKeyOXPNUVBKPYSJFD-JLHYYAGUSA-N
MW301.30 g/mol
LogP2.43
Rot. Bonds5

About ethyl (E)-2-(1-methylimidazol-2-yl)-3-(3-nitrophenyl)prop-2-enoate

ethyl (E)-2-(1-methylimidazol-2-yl)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 51093292) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is ethyl (E)-2-(1-methylimidazol-2-yl)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(1-methylimidazol-2-yl)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID51093292
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Nameethyl (E)-2-(1-methylimidazol-2-yl)-3-(3-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)c1nccn1C
InChIInChI=1S/C15H15N3O4/c1-3-22-15(19)13(14-16-7-8-17(14)2)10-11-5-4-6-12(9-11)18(20)21/h4-10H,3H2,1-2H3/b13-10+
InChIKeyOXPNUVBKPYSJFD-JLHYYAGUSA-N
XLogP2.43
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.43
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

ethyl (Z)-3-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate
CID 95172250
ethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate
CID 47393875
ethyl 3-(2-chlorophenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate
CID 47393873
4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one
CID 54092816
methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate
CID 59654824
ethyl 2-(3-nitrophenyl)penta-2,4-dienoate
CID 173403161
2-methoxyethyl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 2304792
ethyl (E)-2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 6054731
ethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 46497662
(E)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 43907966
(Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721309
methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 11851255

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(1-methylimidazol-2-yl)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-(1-methylimidazol-2-yl)-3-(3-nitrophenyl)prop-2-enoate (CID 51093292) is ethyl (E)-2-(1-methylimidazol-2-yl)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(1-methylimidazol-2-yl)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(1-methylimidazol-2-yl)-3-(3-nitrophenyl)prop-2-enoate is CCOC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)c1nccn1C.
What is the InChIKey of ethyl (E)-2-(1-methylimidazol-2-yl)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is OXPNUVBKPYSJFD-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-3-22-15(19)13(14-16-7-8-17(14)2)10-11-5-4-6-12(9-11)18(20)21/h4-10H,3H2,1-2H3/b13-10+.
What are the key properties of ethyl (E)-2-(1-methylimidazol-2-yl)-3-(3-nitrophenyl)prop-2-enoate?
ethyl (E)-2-(1-methylimidazol-2-yl)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 301.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(1-methylimidazol-2-yl)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 51093292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).