2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile

C12H12N6O2 — CID 62099217

IUPAC2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
SMILESCn1ccnc1CCNc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H12N6O2/c1-17-5-4-14-11(17)2-3-15-12-9(7-13)6-10(8-16-12)18(19)20/h4-6,8H,2-3H2,1H3,(H,15,16)
InChIKeyOHUZKAWMRBTQMV-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.25
Rot. Bonds5

About 2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile

2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile (PubChem CID 62099217) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
PubChem CID62099217
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
SMILESCn1ccnc1CCNc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H12N6O2/c1-17-5-4-14-11(17)2-3-15-12-9(7-13)6-10(8-16-12)18(19)20/h4-6,8H,2-3H2,1H3,(H,15,16)
InChIKeyOHUZKAWMRBTQMV-UHFFFAOYSA-N
XLogP1.25
TPSA109.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile (CID 62099217) is 2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile is Cn1ccnc1CCNc1ncc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile?
The InChIKey is OHUZKAWMRBTQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c1-17-5-4-14-11(17)2-3-15-12-9(7-13)6-10(8-16-12)18(19)20/h4-6,8H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile?
2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile has a molecular weight of 272.27 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 62099217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).