2-[1-(3-methyl-5-nitro-2-pyridinyl)imidazol-2-yl]ethanamine

C11H13N5O2 — CID 62476232

IUPAC2-[1-(3-methyl-5-nitro-2-pyridinyl)imidazol-2-yl]ethanamine
SMILESCc1cc([N+](=O)[O-])cnc1-n1ccnc1CCN
InChIInChI=1S/C11H13N5O2/c1-8-6-9(16(17)18)7-14-11(8)15-5-4-13-10(15)2-3-12/h4-7H,2-3,12H2,1H3
InChIKeyXUXLGSKSMTULTC-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.99
Rot. Bonds4

About 2-[1-(3-methyl-5-nitro-2-pyridinyl)imidazol-2-yl]ethanamine

2-[1-(3-methyl-5-nitro-2-pyridinyl)imidazol-2-yl]ethanamine (PubChem CID 62476232) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-[1-(3-methyl-5-nitro-2-pyridinyl)imidazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(3-methyl-5-nitro-2-pyridinyl)imidazol-2-yl]ethanamine
PubChem CID62476232
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name2-[1-(3-methyl-5-nitro-2-pyridinyl)imidazol-2-yl]ethanamine
SMILESCc1cc([N+](=O)[O-])cnc1-n1ccnc1CCN
InChIInChI=1S/C11H13N5O2/c1-8-6-9(16(17)18)7-14-11(8)15-5-4-13-10(15)2-3-12/h4-7H,2-3,12H2,1H3
InChIKeyXUXLGSKSMTULTC-UHFFFAOYSA-N
XLogP0.99
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.99
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methyl-5-nitro-2-pyridinyl)imidazol-2-yl]ethanamine?
The IUPAC name of 2-[1-(3-methyl-5-nitro-2-pyridinyl)imidazol-2-yl]ethanamine (CID 62476232) is 2-[1-(3-methyl-5-nitro-2-pyridinyl)imidazol-2-yl]ethanamine.
What is the SMILES notation for 2-[1-(3-methyl-5-nitro-2-pyridinyl)imidazol-2-yl]ethanamine?
The canonical SMILES for 2-[1-(3-methyl-5-nitro-2-pyridinyl)imidazol-2-yl]ethanamine is Cc1cc([N+](=O)[O-])cnc1-n1ccnc1CCN.
What is the InChIKey of 2-[1-(3-methyl-5-nitro-2-pyridinyl)imidazol-2-yl]ethanamine?
The InChIKey is XUXLGSKSMTULTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-8-6-9(16(17)18)7-14-11(8)15-5-4-13-10(15)2-3-12/h4-7H,2-3,12H2,1H3.
What are the key properties of 2-[1-(3-methyl-5-nitro-2-pyridinyl)imidazol-2-yl]ethanamine?
2-[1-(3-methyl-5-nitro-2-pyridinyl)imidazol-2-yl]ethanamine has a molecular weight of 247.26 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methyl-5-nitro-2-pyridinyl)imidazol-2-yl]ethanamine is sourced from PubChem (CID 62476232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).