quinolin-5-amine;1,3,5-trinitrobenzene

C15H11N5O6 — CID 71393748

IUPACquinolin-5-amine;1,3,5-trinitrobenzene
SMILESNc1cccc2ncccc12.O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2.C6H3N3O6/c10-8-4-1-5-9-7(8)3-2-6-11-9;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-6H,10H2;1-3H
InChIKeyJNJLKBJUVSVUFZ-UHFFFAOYSA-N
MW357.28 g/mol
LogP3.23
Rot. Bonds3

About quinolin-5-amine;1,3,5-trinitrobenzene

quinolin-5-amine;1,3,5-trinitrobenzene (PubChem CID 71393748) has the molecular formula C15H11N5O6 and a molecular weight of 357.28 g/mol. Its IUPAC name is quinolin-5-amine;1,3,5-trinitrobenzene.

Molecular Properties

Compound Namequinolin-5-amine;1,3,5-trinitrobenzene
PubChem CID71393748
Molecular FormulaC15H11N5O6
Molecular Weight357.28 g/mol
Exact Mass357.07
IUPAC Namequinolin-5-amine;1,3,5-trinitrobenzene
SMILESNc1cccc2ncccc12.O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2.C6H3N3O6/c10-8-4-1-5-9-7(8)3-2-6-11-9;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-6H,10H2;1-3H
InChIKeyJNJLKBJUVSVUFZ-UHFFFAOYSA-N
XLogP3.23
TPSA168.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze quinolin-5-amine;1,3,5-trinitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-7-nitroquinoline
CID 825902
CID 88627944
CID 88627944
formaldehyde;bis(7-nitroquinoline)
CID 174420238
5,6-dinitroquinoline
CID 119087514
3-nitroacridin-9-amine
CID 26592
2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300860
5-nitroquinolin-4-amine
CID 53439998
5-nitroquinolin-6-ol
CID 3997706
6-iodo-5-nitroquinoline
CID 119093453
6,8-dinitroquinoline
CID 11106850
5-nitro-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline
CID 65335840
5-nitro-4-N,6-N-di(quinolin-5-yl)pyrimidine-4,6-diamine
CID 22537644

Frequently Asked Questions

What is the IUPAC name of quinolin-5-amine;1,3,5-trinitrobenzene?
The IUPAC name of quinolin-5-amine;1,3,5-trinitrobenzene (CID 71393748) is quinolin-5-amine;1,3,5-trinitrobenzene.
What is the SMILES notation for quinolin-5-amine;1,3,5-trinitrobenzene?
The canonical SMILES for quinolin-5-amine;1,3,5-trinitrobenzene is Nc1cccc2ncccc12.O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of quinolin-5-amine;1,3,5-trinitrobenzene?
The InChIKey is JNJLKBJUVSVUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2.C6H3N3O6/c10-8-4-1-5-9-7(8)3-2-6-11-9;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-6H,10H2;1-3H.
What are the key properties of quinolin-5-amine;1,3,5-trinitrobenzene?
quinolin-5-amine;1,3,5-trinitrobenzene has a molecular weight of 357.28 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-5-amine;1,3,5-trinitrobenzene is sourced from PubChem (CID 71393748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).