methyl (2Z)-2-(1-methyl-3-nitro-4-pyridinylidene)acetate

C9H10N2O4 — CID 11637081

IUPACmethyl (2Z)-2-(1-methyl-3-nitro-4-pyridinylidene)acetate
SMILESCOC(=O)/C=C1/C=CN(C)C=C1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-10-4-3-7(5-9(12)15-2)8(6-10)11(13)14/h3-6H,1-2H3/b7-5-
InChIKeyMDXRGTMMQCMZJM-ALCCZGGFSA-N
MW210.19 g/mol
LogP0.66
Rot. Bonds2

About methyl (2Z)-2-(1-methyl-3-nitro-4-pyridinylidene)acetate

methyl (2Z)-2-(1-methyl-3-nitro-4-pyridinylidene)acetate (PubChem CID 11637081) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is methyl (2Z)-2-(1-methyl-3-nitro-4-pyridinylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(1-methyl-3-nitro-4-pyridinylidene)acetate
PubChem CID11637081
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Namemethyl (2Z)-2-(1-methyl-3-nitro-4-pyridinylidene)acetate
SMILESCOC(=O)/C=C1/C=CN(C)C=C1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-10-4-3-7(5-9(12)15-2)8(6-10)11(13)14/h3-6H,1-2H3/b7-5-
InChIKeyMDXRGTMMQCMZJM-ALCCZGGFSA-N
XLogP0.66
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.66
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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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(1-methyl-3-nitro-4-pyridinylidene)acetate?
The IUPAC name of methyl (2Z)-2-(1-methyl-3-nitro-4-pyridinylidene)acetate (CID 11637081) is methyl (2Z)-2-(1-methyl-3-nitro-4-pyridinylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(1-methyl-3-nitro-4-pyridinylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(1-methyl-3-nitro-4-pyridinylidene)acetate is COC(=O)/C=C1/C=CN(C)C=C1[N+](=O)[O-].
What is the InChIKey of methyl (2Z)-2-(1-methyl-3-nitro-4-pyridinylidene)acetate?
The InChIKey is MDXRGTMMQCMZJM-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-10-4-3-7(5-9(12)15-2)8(6-10)11(13)14/h3-6H,1-2H3/b7-5-.
What are the key properties of methyl (2Z)-2-(1-methyl-3-nitro-4-pyridinylidene)acetate?
methyl (2Z)-2-(1-methyl-3-nitro-4-pyridinylidene)acetate has a molecular weight of 210.19 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(1-methyl-3-nitro-4-pyridinylidene)acetate is sourced from PubChem (CID 11637081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).