methyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate

C13H13NO7 — CID 135153701

IUPACmethyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate
SMILESCOC(=O)/C(O)=C(\C)c1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13NO7/c1-7(11(15)13(17)21-3)9-5-4-8(12(16)20-2)6-10(9)14(18)19/h4-6,15H,1-3H3/b11-7-
InChIKeyUNULENPWGXHZGN-XFFZJAGNSA-N
MW295.25 g/mol
LogP1.84
Rot. Bonds4

About methyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate

methyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate (PubChem CID 135153701) has the molecular formula C13H13NO7 and a molecular weight of 295.25 g/mol. Its IUPAC name is methyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate
PubChem CID135153701
Molecular FormulaC13H13NO7
Molecular Weight295.25 g/mol
Exact Mass295.07
IUPAC Namemethyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate
SMILESCOC(=O)/C(O)=C(\C)c1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13NO7/c1-7(11(15)13(17)21-3)9-5-4-8(12(16)20-2)6-10(9)14(18)19/h4-6,15H,1-3H3/b11-7-
InChIKeyUNULENPWGXHZGN-XFFZJAGNSA-N
XLogP1.84
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate
CID 25216095
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 4-[(4-ethylphenyl)carbamoyl]-3-nitrobenzoate
CID 175595021
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582
tert-butyl 4-acetyl-3-nitrobenzoate
CID 71466813
dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 3325308
methyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 75108335
methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate
CID 169456086
methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
CID 59164476
dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 601931
dimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1351875

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate (CID 135153701) is methyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate is COC(=O)/C(O)=C(\C)c1ccc(C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate?
The InChIKey is UNULENPWGXHZGN-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H13NO7/c1-7(11(15)13(17)21-3)9-5-4-8(12(16)20-2)6-10(9)14(18)19/h4-6,15H,1-3H3/b11-7-.
What are the key properties of methyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate?
methyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate has a molecular weight of 295.25 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate is sourced from PubChem (CID 135153701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).