dimethyl 2-[(3-hydroxy-2-nitrophenyl)methylidene]propanedioate

C12H11NO7 — CID 126622202

IUPACdimethyl 2-[(3-hydroxy-2-nitrophenyl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cccc(O)c1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C12H11NO7/c1-19-11(15)8(12(16)20-2)6-7-4-3-5-9(14)10(7)13(17)18/h3-6,14H,1-2H3
InChIKeyNXTGLJKXTKOULT-UHFFFAOYSA-N
MW281.22 g/mol
LogP1.03
Rot. Bonds4

About dimethyl 2-[(3-hydroxy-2-nitrophenyl)methylidene]propanedioate

dimethyl 2-[(3-hydroxy-2-nitrophenyl)methylidene]propanedioate (PubChem CID 126622202) has the molecular formula C12H11NO7 and a molecular weight of 281.22 g/mol. Its IUPAC name is dimethyl 2-[(3-hydroxy-2-nitrophenyl)methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3-hydroxy-2-nitrophenyl)methylidene]propanedioate
PubChem CID126622202
Molecular FormulaC12H11NO7
Molecular Weight281.22 g/mol
Exact Mass281.05
IUPAC Namedimethyl 2-[(3-hydroxy-2-nitrophenyl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cccc(O)c1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C12H11NO7/c1-19-11(15)8(12(16)20-2)6-7-4-3-5-9(14)10(7)13(17)18/h3-6,14H,1-2H3
InChIKeyNXTGLJKXTKOULT-UHFFFAOYSA-N
XLogP1.03
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403
dimethyl 2-[(2-bromophenyl)methylidene]propanedioate
CID 121015852
lead(2+);2-nitrobenzene-1,3-diol
CID 21125062
methyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate
CID 10800718
dimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate
CID 102157207
dimethyl 2-[[2-(trifluoromethyl)phenyl]methylidene]propanedioate
CID 122395417
methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate
CID 24773871
1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene
CID 101110358
3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888
methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 54086739
methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate
CID 10542304

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3-hydroxy-2-nitrophenyl)methylidene]propanedioate?
The IUPAC name of dimethyl 2-[(3-hydroxy-2-nitrophenyl)methylidene]propanedioate (CID 126622202) is dimethyl 2-[(3-hydroxy-2-nitrophenyl)methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(3-hydroxy-2-nitrophenyl)methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(3-hydroxy-2-nitrophenyl)methylidene]propanedioate is COC(=O)C(=Cc1cccc(O)c1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of dimethyl 2-[(3-hydroxy-2-nitrophenyl)methylidene]propanedioate?
The InChIKey is NXTGLJKXTKOULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO7/c1-19-11(15)8(12(16)20-2)6-7-4-3-5-9(14)10(7)13(17)18/h3-6,14H,1-2H3.
What are the key properties of dimethyl 2-[(3-hydroxy-2-nitrophenyl)methylidene]propanedioate?
dimethyl 2-[(3-hydroxy-2-nitrophenyl)methylidene]propanedioate has a molecular weight of 281.22 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3-hydroxy-2-nitrophenyl)methylidene]propanedioate is sourced from PubChem (CID 126622202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).