dimethyl 2-[(4-nitrophenyl)methylidene]propanedioate

C12H11NO6 — CID 609671

IUPACdimethyl 2-[(4-nitrophenyl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C12H11NO6/c1-18-11(14)10(12(15)19-2)7-8-3-5-9(6-4-8)13(16)17/h3-7H,1-2H3
InChIKeyWKQDFBKYIAEZEP-UHFFFAOYSA-N
MW265.22 g/mol
LogP1.32
Rot. Bonds4

About dimethyl 2-[(4-nitrophenyl)methylidene]propanedioate

dimethyl 2-[(4-nitrophenyl)methylidene]propanedioate (PubChem CID 609671) has the molecular formula C12H11NO6 and a molecular weight of 265.22 g/mol. Its IUPAC name is dimethyl 2-[(4-nitrophenyl)methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-nitrophenyl)methylidene]propanedioate
PubChem CID609671
Molecular FormulaC12H11NO6
Molecular Weight265.22 g/mol
Exact Mass265.06
IUPAC Namedimethyl 2-[(4-nitrophenyl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C12H11NO6/c1-18-11(14)10(12(15)19-2)7-8-3-5-9(6-4-8)13(16)17/h3-7H,1-2H3
InChIKeyWKQDFBKYIAEZEP-UHFFFAOYSA-N
XLogP1.32
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-nitrophenyl)methylidene]propanedioate?
The IUPAC name of dimethyl 2-[(4-nitrophenyl)methylidene]propanedioate (CID 609671) is dimethyl 2-[(4-nitrophenyl)methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(4-nitrophenyl)methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(4-nitrophenyl)methylidene]propanedioate is COC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4-nitrophenyl)methylidene]propanedioate?
The InChIKey is WKQDFBKYIAEZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO6/c1-18-11(14)10(12(15)19-2)7-8-3-5-9(6-4-8)13(16)17/h3-7H,1-2H3.
What are the key properties of dimethyl 2-[(4-nitrophenyl)methylidene]propanedioate?
dimethyl 2-[(4-nitrophenyl)methylidene]propanedioate has a molecular weight of 265.22 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-nitrophenyl)methylidene]propanedioate is sourced from PubChem (CID 609671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).