2-[(4-cyano-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanoic acid

C12H14N4O4 — CID 82813527

IUPAC2-[(4-cyano-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(c1nccc(C#N)c1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C12H14N4O4/c1-4-15(12(2,3)11(17)18)10-9(16(19)20)8(7-13)5-6-14-10/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeyRRGSNPRLZRTUSY-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.55
Rot. Bonds5

About 2-[(4-cyano-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanoic acid

2-[(4-cyano-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanoic acid (PubChem CID 82813527) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-[(4-cyano-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-cyano-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanoic acid
PubChem CID82813527
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name2-[(4-cyano-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(c1nccc(C#N)c1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C12H14N4O4/c1-4-15(12(2,3)11(17)18)10-9(16(19)20)8(7-13)5-6-14-10/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeyRRGSNPRLZRTUSY-UHFFFAOYSA-N
XLogP1.55
TPSA120.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-cyano-6-methyl-2-pyridinyl)-ethylamino]-2-methylpropanoic acid
CID 62819268
2-[2-hydroxyethyl(propyl)amino]-3-nitropyridine-4-carbonitrile
CID 82812716
2-[ethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 55124080
2-[(4-aminocyclohexyl)-ethylamino]-3-nitropyridine-4-carbonitrile
CID 82793859
3-[(4-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid
CID 82814275
2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid
CID 107926645
2-[ethyl-(6-nitro-3-pyridinyl)amino]-2-methylpropanoic acid
CID 62818388
2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid
CID 62818391
2-[ethyl(piperidin-4-ylmethyl)amino]-3-nitropyridine-4-carbonitrile
CID 82795332
4-[(4-cyano-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 82812903
2-[(4-cyano-3-nitro-2-pyridinyl)oxy]acetic acid
CID 114335292
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile
CID 80718459

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-cyano-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanoic acid (CID 82813527) is 2-[(4-cyano-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-cyano-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-cyano-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanoic acid is CCN(c1nccc(C#N)c1[N+](=O)[O-])C(C)(C)C(=O)O.
What is the InChIKey of 2-[(4-cyano-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is RRGSNPRLZRTUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-4-15(12(2,3)11(17)18)10-9(16(19)20)8(7-13)5-6-14-10/h5-6H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-[(4-cyano-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanoic acid?
2-[(4-cyano-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanoic acid has a molecular weight of 278.27 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82813527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).