ethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate

C13H15NO5 — CID 11043669

IUPACethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(OC)cc1C)[N+](=O)[O-]
InChIInChI=1S/C13H15NO5/c1-4-19-13(15)12(14(16)17)8-10-5-6-11(18-3)7-9(10)2/h5-8H,4H2,1-3H3/b12-8-
InChIKeyDPJQCZOKNUHAJA-WQLSENKSSA-N
MW265.26 g/mol
LogP2.18
Rot. Bonds5

About ethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate

ethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate (PubChem CID 11043669) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is ethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate
PubChem CID11043669
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Nameethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(OC)cc1C)[N+](=O)[O-]
InChIInChI=1S/C13H15NO5/c1-4-19-13(15)12(14(16)17)8-10-5-6-11(18-3)7-9(10)2/h5-8H,4H2,1-3H3/b12-8-
InChIKeyDPJQCZOKNUHAJA-WQLSENKSSA-N
XLogP2.18
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(10-methoxyanthracen-9-yl)-2-nitroprop-2-enoate
CID 15880254
ethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
CID 175399041
ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate
CID 75299981
4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene
CID 169246544
ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
CID 140636434
ethyl (E)-3-(2,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 10955965
diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate
CID 59837570
ethyl (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate
CID 146279109
ethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate
CID 156715582
1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016919
diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate
CID 2739559
2,4-dimethoxy-1-[(Z)-2-nitroprop-1-enyl]benzene
CID 5374508

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate (CID 11043669) is ethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate is CCOC(=O)/C(=C/c1ccc(OC)cc1C)[N+](=O)[O-].
What is the InChIKey of ethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate?
The InChIKey is DPJQCZOKNUHAJA-WQLSENKSSA-N. The full InChI is InChI=1S/C13H15NO5/c1-4-19-13(15)12(14(16)17)8-10-5-6-11(18-3)7-9(10)2/h5-8H,4H2,1-3H3/b12-8-.
What are the key properties of ethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate?
ethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate has a molecular weight of 265.26 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate is sourced from PubChem (CID 11043669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).