6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile

C12H14N4O3 — CID 103472118

IUPAC6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile
SMILESC=C(C)COCCNc1ncc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-9(2)8-19-4-3-14-12-11(16(17)18)5-10(6-13)7-15-12/h5,7H,1,3-4,8H2,2H3,(H,14,15)
InChIKeyYDDPJIBFVIBECD-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.87
Rot. Bonds7

About 6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile

6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile (PubChem CID 103472118) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile
PubChem CID103472118
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile
SMILESC=C(C)COCCNc1ncc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-9(2)8-19-4-3-14-12-11(16(17)18)5-10(6-13)7-15-12/h5,7H,1,3-4,8H2,2H3,(H,14,15)
InChIKeyYDDPJIBFVIBECD-UHFFFAOYSA-N
XLogP1.87
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile (CID 103472118) is 6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile is C=C(C)COCCNc1ncc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile?
The InChIKey is YDDPJIBFVIBECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-9(2)8-19-4-3-14-12-11(16(17)18)5-10(6-13)7-15-12/h5,7H,1,3-4,8H2,2H3,(H,14,15).
What are the key properties of 6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile?
6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile has a molecular weight of 262.27 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103472118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).