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

C10H12N2O4 — CID 11557634

IUPACmethyl (2Z)-2-(1-ethyl-3-nitro-4-pyridinylidene)acetate
SMILESCCN1C=C/C(=C/C(=O)OC)C([N+](=O)[O-])=C1
InChIInChI=1S/C10H12N2O4/c1-3-11-5-4-8(6-10(13)16-2)9(7-11)12(14)15/h4-7H,3H2,1-2H3/b8-6-
InChIKeyQTTHYIJXWQPMKE-VURMDHGXSA-N
MW224.22 g/mol
LogP1.05
Rot. Bonds3

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

methyl (2Z)-2-(1-ethyl-3-nitro-4-pyridinylidene)acetate (PubChem CID 11557634) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is methyl (2Z)-2-(1-ethyl-3-nitro-4-pyridinylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(1-ethyl-3-nitro-4-pyridinylidene)acetate
PubChem CID11557634
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Namemethyl (2Z)-2-(1-ethyl-3-nitro-4-pyridinylidene)acetate
SMILESCCN1C=C/C(=C/C(=O)OC)C([N+](=O)[O-])=C1
InChIInChI=1S/C10H12N2O4/c1-3-11-5-4-8(6-10(13)16-2)9(7-11)12(14)15/h4-7H,3H2,1-2H3/b8-6-
InChIKeyQTTHYIJXWQPMKE-VURMDHGXSA-N
XLogP1.05
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.05
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

methyl (2E)-2-(1-methyl-3-nitro-4-pyridinylidene)acetate
CID 21861523
methyl (2E)-2-(1-ethyl-3-nitro-4-pyridinylidene)acetate
CID 21861524
ethyl (2Z,4E,7E)-8-(dimethylamino)-2-methyl-6-methylidene-3,5-dinitroocta-2,4,7-trienoate
CID 89489004
ethyl (2E,4E)-3-[(E)-2-(dimethylamino)ethenyl]-4-nitro-2-[(E)-2-nitroprop-1-enyl]hexa-2,4-dienoate
CID 143559151
methyl 2-[(E)-2-(dimethylamino)ethenyl]-5-nitrocyclohexa-1,5-diene-1-carboxylate
CID 144787086
ethyl (E,2E)-2-(1-methyl-5-nitro-2-pyridinylidene)hept-3-enoate
CID 163709533
methyl (2Z)-1-methyl-2-(nitrosomethylidene)pyridine-4-carboxylate
CID 10087454
ethyl (2Z)-1-methyl-2-(nitrosomethylidene)pyridine-4-carboxylate
CID 10735569
methyl (2Z)-2-(1-methyl-3-nitro-4-pyridinylidene)acetate
CID 11637081
Methyl 1-methyl-3-nitro-2-oxo-1,2-dihydropyridine-4-carboxylate
CID 15906355
methyl (2E)-1-methyl-2-(nitrosomethylidene)pyridine-4-carboxylate
CID 46495200
Methyl 2-methyl-4-(5-nitro-2-oxo-1-pyridinyl)but-2-enoate
CID 77074473

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(1-ethyl-3-nitro-4-pyridinylidene)acetate?
The IUPAC name of methyl (2Z)-2-(1-ethyl-3-nitro-4-pyridinylidene)acetate (CID 11557634) is methyl (2Z)-2-(1-ethyl-3-nitro-4-pyridinylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(1-ethyl-3-nitro-4-pyridinylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(1-ethyl-3-nitro-4-pyridinylidene)acetate is CCN1C=C/C(=C/C(=O)OC)C([N+](=O)[O-])=C1.
What is the InChIKey of methyl (2Z)-2-(1-ethyl-3-nitro-4-pyridinylidene)acetate?
The InChIKey is QTTHYIJXWQPMKE-VURMDHGXSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-3-11-5-4-8(6-10(13)16-2)9(7-11)12(14)15/h4-7H,3H2,1-2H3/b8-6-.
What are the key properties of methyl (2Z)-2-(1-ethyl-3-nitro-4-pyridinylidene)acetate?
methyl (2Z)-2-(1-ethyl-3-nitro-4-pyridinylidene)acetate has a molecular weight of 224.22 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(1-ethyl-3-nitro-4-pyridinylidene)acetate is sourced from PubChem (CID 11557634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).