2-[(4-nitroimidazol-1-yl)methyl]pyridin-4-amine

C9H9N5O2 — CID 79250953

IUPAC2-[(4-nitroimidazol-1-yl)methyl]pyridin-4-amine
SMILESNc1ccnc(Cn2cnc([N+](=O)[O-])c2)c1
InChIInChI=1S/C9H9N5O2/c10-7-1-2-11-8(3-7)4-13-5-9(12-6-13)14(15)16/h1-3,5-6H,4H2,(H2,10,11)
InChIKeyHEWNDZQVWAKHRX-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.82
Rot. Bonds3

About 2-[(4-nitroimidazol-1-yl)methyl]pyridin-4-amine

2-[(4-nitroimidazol-1-yl)methyl]pyridin-4-amine (PubChem CID 79250953) has the molecular formula C9H9N5O2 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-[(4-nitroimidazol-1-yl)methyl]pyridin-4-amine.

Molecular Properties

Compound Name2-[(4-nitroimidazol-1-yl)methyl]pyridin-4-amine
PubChem CID79250953
Molecular FormulaC9H9N5O2
Molecular Weight219.20 g/mol
Exact Mass219.08
IUPAC Name2-[(4-nitroimidazol-1-yl)methyl]pyridin-4-amine
SMILESNc1ccnc(Cn2cnc([N+](=O)[O-])c2)c1
InChIInChI=1S/C9H9N5O2/c10-7-1-2-11-8(3-7)4-13-5-9(12-6-13)14(15)16/h1-3,5-6H,4H2,(H2,10,11)
InChIKeyHEWNDZQVWAKHRX-UHFFFAOYSA-N
XLogP0.82
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.82
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-[(4-nitroimidazol-1-yl)methyl]pyridin-4-amine?
The IUPAC name of 2-[(4-nitroimidazol-1-yl)methyl]pyridin-4-amine (CID 79250953) is 2-[(4-nitroimidazol-1-yl)methyl]pyridin-4-amine.
What is the SMILES notation for 2-[(4-nitroimidazol-1-yl)methyl]pyridin-4-amine?
The canonical SMILES for 2-[(4-nitroimidazol-1-yl)methyl]pyridin-4-amine is Nc1ccnc(Cn2cnc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-[(4-nitroimidazol-1-yl)methyl]pyridin-4-amine?
The InChIKey is HEWNDZQVWAKHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2/c10-7-1-2-11-8(3-7)4-13-5-9(12-6-13)14(15)16/h1-3,5-6H,4H2,(H2,10,11).
What are the key properties of 2-[(4-nitroimidazol-1-yl)methyl]pyridin-4-amine?
2-[(4-nitroimidazol-1-yl)methyl]pyridin-4-amine has a molecular weight of 219.20 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitroimidazol-1-yl)methyl]pyridin-4-amine is sourced from PubChem (CID 79250953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).