3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine

C15H17N3O3 — CID 102714226

IUPAC3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine
SMILESCc1cc2c(NCC3CCCO3)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C15H17N3O3/c1-10-7-12-13(9-16-10)15(18(19)20)5-4-14(12)17-8-11-3-2-6-21-11/h4-5,7,9,11,17H,2-3,6,8H2,1H3
InChIKeyGPUOYDXZCXKKMS-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.04
Rot. Bonds4

About 3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine

3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine (PubChem CID 102714226) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine.

Molecular Properties

Compound Name3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine
PubChem CID102714226
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine
SMILESCc1cc2c(NCC3CCCO3)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C15H17N3O3/c1-10-7-12-13(9-16-10)15(18(19)20)5-4-14(12)17-8-11-3-2-6-21-11/h4-5,7,9,11,17H,2-3,6,8H2,1H3
InChIKeyGPUOYDXZCXKKMS-UHFFFAOYSA-N
XLogP3.04
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.04
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

4-methyl-5-nitro-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 79173840
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 60721681
N-butyl-3-methyl-8-nitroisoquinolin-5-amine
CID 102714212
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
N,3-dimethyl-8-nitroisoquinolin-5-amine
CID 102714194
5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 78954558
4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
CID 7123560
3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine
CID 102714314
3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine
CID 102714482
N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 18074528
[1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol
CID 102714364

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine?
The IUPAC name of 3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine (CID 102714226) is 3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine.
What is the SMILES notation for 3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine?
The canonical SMILES for 3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine is Cc1cc2c(NCC3CCCO3)ccc([N+](=O)[O-])c2cn1.
What is the InChIKey of 3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine?
The InChIKey is GPUOYDXZCXKKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-7-12-13(9-16-10)15(18(19)20)5-4-14(12)17-8-11-3-2-6-21-11/h4-5,7,9,11,17H,2-3,6,8H2,1H3.
What are the key properties of 3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine?
3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine has a molecular weight of 287.32 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine is sourced from PubChem (CID 102714226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).