1-chloro-4-nitroisoquinoline

C9H5ClN2O2 — CID 22765481

IUPAC1-chloro-4-nitroisoquinoline
SMILESO=[N+]([O-])c1cnc(Cl)c2ccccc12
InChIInChI=1S/C9H5ClN2O2/c10-9-7-4-2-1-3-6(7)8(5-11-9)12(13)14/h1-5H
InChIKeyJMPCRAAJZFDSCH-UHFFFAOYSA-N
MW208.60 g/mol
LogP2.80
Rot. Bonds1

About 1-chloro-4-nitroisoquinoline

1-chloro-4-nitroisoquinoline (PubChem CID 22765481) has the molecular formula C9H5ClN2O2 and a molecular weight of 208.60 g/mol. Its IUPAC name is 1-chloro-4-nitroisoquinoline.

Molecular Properties

Compound Name1-chloro-4-nitroisoquinoline
PubChem CID22765481
Molecular FormulaC9H5ClN2O2
Molecular Weight208.60 g/mol
Exact Mass208.00
IUPAC Name1-chloro-4-nitroisoquinoline
SMILESO=[N+]([O-])c1cnc(Cl)c2ccccc12
InChIInChI=1S/C9H5ClN2O2/c10-9-7-4-2-1-3-6(7)8(5-11-9)12(13)14/h1-5H
InChIKeyJMPCRAAJZFDSCH-UHFFFAOYSA-N
XLogP2.80
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.60
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-Nitroquinoline
CID 11830
5-Nitroisoquinoline
CID 69085
3-Nitroquinoline
CID 25551
4-Chloro-8-nitroquinoline
CID 610440
Isoquinoline, 1-chloro-
CID 140539
2-(4-Chloro-3-nitrophenyl)quinoxaline
CID 820332
5-Chloro-8-nitroquinoline
CID 242755
4-Methyl-8-nitroquinoline
CID 76048
6-Chloro-8-nitroquinoline
CID 110462
4-Chloro-6-nitroquinoline
CID 287210
5-Chloro-8-nitroisoquinoline
CID 318053
4-Chloro-2-methyl-3-nitroquinoline
CID 12673397

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-nitroisoquinoline?
The IUPAC name of 1-chloro-4-nitroisoquinoline (CID 22765481) is 1-chloro-4-nitroisoquinoline.
What is the SMILES notation for 1-chloro-4-nitroisoquinoline?
The canonical SMILES for 1-chloro-4-nitroisoquinoline is O=[N+]([O-])c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-4-nitroisoquinoline?
The InChIKey is JMPCRAAJZFDSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O2/c10-9-7-4-2-1-3-6(7)8(5-11-9)12(13)14/h1-5H.
What are the key properties of 1-chloro-4-nitroisoquinoline?
1-chloro-4-nitroisoquinoline has a molecular weight of 208.60 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-nitroisoquinoline is sourced from PubChem (CID 22765481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).