5-chloro-7-nitroisoquinolin-8-amine

C9H6ClN3O2 — CID 51000266

IUPAC5-chloro-7-nitroisoquinolin-8-amine
SMILESNc1c([N+](=O)[O-])cc(Cl)c2ccncc12
InChIInChI=1S/C9H6ClN3O2/c10-7-3-8(13(14)15)9(11)6-4-12-2-1-5(6)7/h1-4H,11H2
InChIKeyYAQAGXKRDZXHMD-UHFFFAOYSA-N
MW223.62 g/mol
LogP2.38
Rot. Bonds1

About 5-chloro-7-nitroisoquinolin-8-amine

5-chloro-7-nitroisoquinolin-8-amine (PubChem CID 51000266) has the molecular formula C9H6ClN3O2 and a molecular weight of 223.62 g/mol. Its IUPAC name is 5-chloro-7-nitroisoquinolin-8-amine.

Molecular Properties

Compound Name5-chloro-7-nitroisoquinolin-8-amine
PubChem CID51000266
Molecular FormulaC9H6ClN3O2
Molecular Weight223.62 g/mol
Exact Mass223.01
IUPAC Name5-chloro-7-nitroisoquinolin-8-amine
SMILESNc1c([N+](=O)[O-])cc(Cl)c2ccncc12
InChIInChI=1S/C9H6ClN3O2/c10-7-3-8(13(14)15)9(11)6-4-12-2-1-5(6)7/h1-4H,11H2
InChIKeyYAQAGXKRDZXHMD-UHFFFAOYSA-N
XLogP2.38
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

8-chloro-5-nitroisoquinoline
CID 53420876
2-[(5-chloro-7-nitroisoquinolin-8-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168608220
6-chloro-5-nitroisoquinoline
CID 19027803
N-(2-chlorophenyl)-5-nitroisoquinolin-8-amine
CID 171393790
5-nitroisoquinoline-8-sulfonamide
CID 103142769
4-chloro-2,7-naphthyridin-1-amine
CID 71721041
8-nitroisoquinoline-5-carbaldehyde
CID 165144248
3-(8-nitroisoquinolin-5-yl)oxyaniline
CID 61027707
1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone
CID 133490831
2,9-phenanthroline-5,6-diamine
CID 118108253
5,6-dichloro-3-nitropyridin-2-amine
CID 15392047
5-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline
CID 166065720

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-nitroisoquinolin-8-amine?
The IUPAC name of 5-chloro-7-nitroisoquinolin-8-amine (CID 51000266) is 5-chloro-7-nitroisoquinolin-8-amine.
What is the SMILES notation for 5-chloro-7-nitroisoquinolin-8-amine?
The canonical SMILES for 5-chloro-7-nitroisoquinolin-8-amine is Nc1c([N+](=O)[O-])cc(Cl)c2ccncc12.
What is the InChIKey of 5-chloro-7-nitroisoquinolin-8-amine?
The InChIKey is YAQAGXKRDZXHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O2/c10-7-3-8(13(14)15)9(11)6-4-12-2-1-5(6)7/h1-4H,11H2.
What are the key properties of 5-chloro-7-nitroisoquinolin-8-amine?
5-chloro-7-nitroisoquinolin-8-amine has a molecular weight of 223.62 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-nitroisoquinolin-8-amine is sourced from PubChem (CID 51000266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).