6-chloro-5-nitroisoquinoline

C9H5ClN2O2 — CID 19027803

IUPAC6-chloro-5-nitroisoquinoline
SMILESO=[N+]([O-])c1c(Cl)ccc2cnccc12
InChIInChI=1S/C9H5ClN2O2/c10-8-2-1-6-5-11-4-3-7(6)9(8)12(13)14/h1-5H
InChIKeyBPLBUNQXZPZQNY-UHFFFAOYSA-N
MW208.60 g/mol
LogP2.80
Rot. Bonds1

About 6-chloro-5-nitroisoquinoline

6-chloro-5-nitroisoquinoline (PubChem CID 19027803) has the molecular formula C9H5ClN2O2 and a molecular weight of 208.60 g/mol. Its IUPAC name is 6-chloro-5-nitroisoquinoline.

Molecular Properties

Compound Name6-chloro-5-nitroisoquinoline
PubChem CID19027803
Molecular FormulaC9H5ClN2O2
Molecular Weight208.60 g/mol
Exact Mass208.00
IUPAC Name6-chloro-5-nitroisoquinoline
SMILESO=[N+]([O-])c1c(Cl)ccc2cnccc12
InChIInChI=1S/C9H5ClN2O2/c10-8-2-1-6-5-11-4-3-7(6)9(8)12(13)14/h1-5H
InChIKeyBPLBUNQXZPZQNY-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-5-nitroisoquinoline
CID 34176644
CID 89335068
CID 89335068
8-chloro-5-nitroisoquinoline
CID 53420876
N,N-dimethyl-2-(5-nitroisoquinolin-6-yl)ethenamine
CID 123921609
6-chloroisoquinolin-5-ol
CID 115015519
3,8-phenanthroline
CID 13064691
6-chloroisoquinoline-5-carboxylic acid
CID 82574726
10-nitropyrido[3,4-g]quinazolin-2-amine
CID 127048474
(6-chloroisoquinolin-5-yl)methanamine
CID 82573572
5-chloro-7-nitroisoquinolin-8-amine
CID 51000266
3,6-dichloro-2-nitroaniline
CID 3576459
6-bromo-5-chloroisoquinoline
CID 58433034

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-nitroisoquinoline?
The IUPAC name of 6-chloro-5-nitroisoquinoline (CID 19027803) is 6-chloro-5-nitroisoquinoline.
What is the SMILES notation for 6-chloro-5-nitroisoquinoline?
The canonical SMILES for 6-chloro-5-nitroisoquinoline is O=[N+]([O-])c1c(Cl)ccc2cnccc12.
What is the InChIKey of 6-chloro-5-nitroisoquinoline?
The InChIKey is BPLBUNQXZPZQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O2/c10-8-2-1-6-5-11-4-3-7(6)9(8)12(13)14/h1-5H.
What are the key properties of 6-chloro-5-nitroisoquinoline?
6-chloro-5-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 6-chloro-5-nitroisoquinoline is sourced from PubChem (CID 19027803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).