N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-8-nitroisoquinolin-5-amine

C14H11F2N5O2 — CID 133276576

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCc2nccn2C(F)F)c2ccncc12
InChIInChI=1S/C14H11F2N5O2/c15-14(16)20-6-5-18-13(20)8-19-11-1-2-12(21(22)23)10-7-17-4-3-9(10)11/h1-7,14,19H,8H2
InChIKeyIBXLVWSHHQNRBY-UHFFFAOYSA-N
MW319.27 g/mol
LogP3.35
Rot. Bonds5

About N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-8-nitroisoquinolin-5-amine

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-8-nitroisoquinolin-5-amine (PubChem CID 133276576) has the molecular formula C14H11F2N5O2 and a molecular weight of 319.27 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-8-nitroisoquinolin-5-amine
PubChem CID133276576
Molecular FormulaC14H11F2N5O2
Molecular Weight319.27 g/mol
Exact Mass319.09
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCc2nccn2C(F)F)c2ccncc12
InChIInChI=1S/C14H11F2N5O2/c15-14(16)20-6-5-18-13(20)8-19-11-1-2-12(21(22)23)10-7-17-4-3-9(10)11/h1-7,14,19H,8H2
InChIKeyIBXLVWSHHQNRBY-UHFFFAOYSA-N
XLogP3.35
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 53.35
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 N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-8-nitroisoquinolin-5-amine?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-8-nitroisoquinolin-5-amine (CID 133276576) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-8-nitroisoquinolin-5-amine is O=[N+]([O-])c1ccc(NCc2nccn2C(F)F)c2ccncc12.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-8-nitroisoquinolin-5-amine?
The InChIKey is IBXLVWSHHQNRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N5O2/c15-14(16)20-6-5-18-13(20)8-19-11-1-2-12(21(22)23)10-7-17-4-3-9(10)11/h1-7,14,19H,8H2.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-8-nitroisoquinolin-5-amine?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-8-nitroisoquinolin-5-amine has a molecular weight of 319.27 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 133276576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).