(Z)-3-amino-2-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]but-2-enenitrile

C12H12N4O4 — CID 6216215

IUPAC(Z)-3-amino-2-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]but-2-enenitrile
SMILESC/C(N)=C(\C#N)C(=O)COc1ccc(C)nc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c1-7-3-4-11(12(15-7)16(18)19)20-6-10(17)9(5-13)8(2)14/h3-4H,6,14H2,1-2H3/b9-8-
InChIKeyRJLDMTZYEXLJKS-HJWRWDBZSA-N
MW276.25 g/mol
LogP1.00
Rot. Bonds5

About (Z)-3-amino-2-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]but-2-enenitrile

(Z)-3-amino-2-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]but-2-enenitrile (PubChem CID 6216215) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is (Z)-3-amino-2-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-2-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]but-2-enenitrile
PubChem CID6216215
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name(Z)-3-amino-2-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]but-2-enenitrile
SMILESC/C(N)=C(\C#N)C(=O)COc1ccc(C)nc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c1-7-3-4-11(12(15-7)16(18)19)20-6-10(17)9(5-13)8(2)14/h3-4H,6,14H2,1-2H3/b9-8-
InChIKeyRJLDMTZYEXLJKS-HJWRWDBZSA-N
XLogP1.00
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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

butyl 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetate
CID 60626235
2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone
CID 4039175
2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-pentan-2-ylacetamide
CID 3882767
1-cyclohexyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 115576386
2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-(2-methylpropyl)acetamide
CID 4007812
1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 60626225
1-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]piperidin-4-one
CID 62098311
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile
CID 135404680
2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-(2,4,5-trichlorophenyl)acetamide
CID 4587350
N-[4-(dimethylamino)phenyl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
CID 3969167
N-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
CID 4788672
6-methyl-3-[(4-methylphenyl)methoxy]-2-nitropyridine
CID 2800220

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]but-2-enenitrile?
The IUPAC name of (Z)-3-amino-2-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]but-2-enenitrile (CID 6216215) is (Z)-3-amino-2-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]but-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-2-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]but-2-enenitrile?
The canonical SMILES for (Z)-3-amino-2-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]but-2-enenitrile is C/C(N)=C(\C#N)C(=O)COc1ccc(C)nc1[N+](=O)[O-].
What is the InChIKey of (Z)-3-amino-2-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]but-2-enenitrile?
The InChIKey is RJLDMTZYEXLJKS-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-7-3-4-11(12(15-7)16(18)19)20-6-10(17)9(5-13)8(2)14/h3-4H,6,14H2,1-2H3/b9-8-.
What are the key properties of (Z)-3-amino-2-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]but-2-enenitrile?
(Z)-3-amino-2-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]but-2-enenitrile has a molecular weight of 276.25 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]but-2-enenitrile is sourced from PubChem (CID 6216215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).