methyl 2-methyl-4-[(2-nitro-3-pyridinyl)oxy]but-2-enoate

C11H12N2O5 — CID 77074652

IUPACmethyl 2-methyl-4-[(2-nitro-3-pyridinyl)oxy]but-2-enoate
SMILESCOC(=O)C(C)=CCOc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c1-8(11(14)17-2)5-7-18-9-4-3-6-12-10(9)13(15)16/h3-6H,7H2,1-2H3
InChIKeyIBCDKOATSJBQFR-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.49
Rot. Bonds5

About methyl 2-methyl-4-[(2-nitro-3-pyridinyl)oxy]but-2-enoate

methyl 2-methyl-4-[(2-nitro-3-pyridinyl)oxy]but-2-enoate (PubChem CID 77074652) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is methyl 2-methyl-4-[(2-nitro-3-pyridinyl)oxy]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[(2-nitro-3-pyridinyl)oxy]but-2-enoate
PubChem CID77074652
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Namemethyl 2-methyl-4-[(2-nitro-3-pyridinyl)oxy]but-2-enoate
SMILESCOC(=O)C(C)=CCOc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c1-8(11(14)17-2)5-7-18-9-4-3-6-12-10(9)13(15)16/h3-6H,7H2,1-2H3
InChIKeyIBCDKOATSJBQFR-UHFFFAOYSA-N
XLogP1.49
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate
CID 113497782
methyl (2-nitro-3-pyridinyl) carbonate
CID 45116378
methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate
CID 77075005
3-methoxy-2-nitropyridine
CID 556063
methyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate
CID 77076452
N-(2-methylpropyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 3895625
N-(2-hydroxyethyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 43509914
methyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate
CID 103201508
(2-nitro-3-pyridinyl) N-methylcarbamate
CID 45116340
N-cyclopropyl-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 3578333
2-[(2-nitro-3-pyridinyl)oxy]-N-(propan-2-ylcarbamoyl)acetamide
CID 3493079
(2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate
CID 126825968

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[(2-nitro-3-pyridinyl)oxy]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[(2-nitro-3-pyridinyl)oxy]but-2-enoate (CID 77074652) is methyl 2-methyl-4-[(2-nitro-3-pyridinyl)oxy]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[(2-nitro-3-pyridinyl)oxy]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[(2-nitro-3-pyridinyl)oxy]but-2-enoate is COC(=O)C(C)=CCOc1cccnc1[N+](=O)[O-].
What is the InChIKey of methyl 2-methyl-4-[(2-nitro-3-pyridinyl)oxy]but-2-enoate?
The InChIKey is IBCDKOATSJBQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-8(11(14)17-2)5-7-18-9-4-3-6-12-10(9)13(15)16/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[(2-nitro-3-pyridinyl)oxy]but-2-enoate?
methyl 2-methyl-4-[(2-nitro-3-pyridinyl)oxy]but-2-enoate has a molecular weight of 252.23 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[(2-nitro-3-pyridinyl)oxy]but-2-enoate is sourced from PubChem (CID 77074652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).