N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine

C14H11N3O3 — CID 103141136

IUPACN-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine
SMILESO=[N+]([O-])c1ccc(NCc2ccco2)c2cnccc12
InChIInChI=1S/C14H11N3O3/c18-17(19)14-4-3-13(12-9-15-6-5-11(12)14)16-8-10-2-1-7-20-10/h1-7,9,16H,8H2
InChIKeyMYLJDAQJEUIQFG-UHFFFAOYSA-N
MW269.26 g/mol
LogP3.35
Rot. Bonds4

About N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine

N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine (PubChem CID 103141136) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine
PubChem CID103141136
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC NameN-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine
SMILESO=[N+]([O-])c1ccc(NCc2ccco2)c2cnccc12
InChIInChI=1S/C14H11N3O3/c18-17(19)14-4-3-13(12-9-15-6-5-11(12)14)16-8-10-2-1-7-20-10/h1-7,9,16H,8H2
InChIKeyMYLJDAQJEUIQFG-UHFFFAOYSA-N
XLogP3.35
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-(furan-2-ylmethyl)-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 51245856
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219
5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine
CID 103141399
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine
CID 26452304
4-fluoro-N-(furan-2-ylmethyl)-2-nitroaniline
CID 43218082
6-[(5-nitroisoquinolin-8-yl)amino]hexan-1-ol
CID 107848805
N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine
CID 103141733
5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol
CID 107318190
[1-[(5-nitroisoquinolin-8-yl)amino]cyclopropyl]methanol
CID 103141941
N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide
CID 103141336
4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381959

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine?
The IUPAC name of N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine (CID 103141136) is N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine is O=[N+]([O-])c1ccc(NCc2ccco2)c2cnccc12.
What is the InChIKey of N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine?
The InChIKey is MYLJDAQJEUIQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c18-17(19)14-4-3-13(12-9-15-6-5-11(12)14)16-8-10-2-1-7-20-10/h1-7,9,16H,8H2.
What are the key properties of N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine?
N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine has a molecular weight of 269.26 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine is sourced from PubChem (CID 103141136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).