1,3-dichloro-4-nitroisoquinoline

C9H4Cl2N2O2 — CID 163932905

IUPAC1,3-dichloro-4-nitroisoquinoline
SMILESO=[N+]([O-])c1c(Cl)nc(Cl)c2ccccc12
InChIInChI=1S/C9H4Cl2N2O2/c10-8-6-4-2-1-3-5(6)7(13(14)15)9(11)12-8/h1-4H
InChIKeyRKFLXQDKITYRLO-UHFFFAOYSA-N
MW243.05 g/mol
LogP3.45
Rot. Bonds1

About 1,3-dichloro-4-nitroisoquinoline

1,3-dichloro-4-nitroisoquinoline (PubChem CID 163932905) has the molecular formula C9H4Cl2N2O2 and a molecular weight of 243.05 g/mol. Its IUPAC name is 1,3-dichloro-4-nitroisoquinoline.

Molecular Properties

Compound Name1,3-dichloro-4-nitroisoquinoline
PubChem CID163932905
Molecular FormulaC9H4Cl2N2O2
Molecular Weight243.05 g/mol
Exact Mass241.96
IUPAC Name1,3-dichloro-4-nitroisoquinoline
SMILESO=[N+]([O-])c1c(Cl)nc(Cl)c2ccccc12
InChIInChI=1S/C9H4Cl2N2O2/c10-8-6-4-2-1-3-5(6)7(13(14)15)9(11)12-8/h1-4H
InChIKeyRKFLXQDKITYRLO-UHFFFAOYSA-N
XLogP3.45
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.05
LogP ≤ 53.45
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

9-chloro-10-nitroanthracene
CID 44718980
N-benzyl-2-chloro-3-nitroquinolin-4-amine
CID 46830485
4-chloro-2-methyl-3-nitroquinoline
CID 12673397
(2-chloro-3-nitroquinolin-4-yl)imino-triphenyl-lambda5-phosphane
CID 2775494
9-bromo-10-nitrophenanthrene
CID 5166828
2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine
CID 59007293
2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane
CID 123208430
2-(2-amino-6-chloro-5-nitropyrimidin-4-yl)phenol
CID 174378554
4-chloro-N-methyl-3-nitroquinolin-2-amine
CID 70975596
N-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine
CID 22034114
1-chloro-3-methyl-4-nitro-6-propan-2-ylisoquinoline
CID 163806690
2-nitro-1,3-benzothiazin-4-one
CID 141446794

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-4-nitroisoquinoline?
The IUPAC name of 1,3-dichloro-4-nitroisoquinoline (CID 163932905) is 1,3-dichloro-4-nitroisoquinoline.
What is the SMILES notation for 1,3-dichloro-4-nitroisoquinoline?
The canonical SMILES for 1,3-dichloro-4-nitroisoquinoline is O=[N+]([O-])c1c(Cl)nc(Cl)c2ccccc12.
What is the InChIKey of 1,3-dichloro-4-nitroisoquinoline?
The InChIKey is RKFLXQDKITYRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2N2O2/c10-8-6-4-2-1-3-5(6)7(13(14)15)9(11)12-8/h1-4H.
What are the key properties of 1,3-dichloro-4-nitroisoquinoline?
1,3-dichloro-4-nitroisoquinoline has a molecular weight of 243.05 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-4-nitroisoquinoline is sourced from PubChem (CID 163932905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).