8-chloro-7-nitro-1,2,3,4-tetrahydroisoquinoline

C9H9ClN2O2 — CID 21393808

IUPAC8-chloro-7-nitro-1,2,3,4-tetrahydroisoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1Cl)CNCC2
InChIInChI=1S/C9H9ClN2O2/c10-9-7-5-11-4-3-6(7)1-2-8(9)12(13)14/h1-2,11H,3-5H2
InChIKeyNNXNJTORWJCPAC-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.89
Rot. Bonds1

About 8-chloro-7-nitro-1,2,3,4-tetrahydroisoquinoline

8-chloro-7-nitro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 21393808) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 8-chloro-7-nitro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name8-chloro-7-nitro-1,2,3,4-tetrahydroisoquinoline
PubChem CID21393808
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name8-chloro-7-nitro-1,2,3,4-tetrahydroisoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1Cl)CNCC2
InChIInChI=1S/C9H9ClN2O2/c10-9-7-5-11-4-3-6(7)1-2-8(9)12(13)14/h1-2,11H,3-5H2
InChIKeyNNXNJTORWJCPAC-UHFFFAOYSA-N
XLogP1.89
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.89
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-nitro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 8-chloro-7-nitro-1,2,3,4-tetrahydroisoquinoline (CID 21393808) is 8-chloro-7-nitro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 8-chloro-7-nitro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 8-chloro-7-nitro-1,2,3,4-tetrahydroisoquinoline is O=[N+]([O-])c1ccc2c(c1Cl)CNCC2.
What is the InChIKey of 8-chloro-7-nitro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is NNXNJTORWJCPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c10-9-7-5-11-4-3-6(7)1-2-8(9)12(13)14/h1-2,11H,3-5H2.
What are the key properties of 8-chloro-7-nitro-1,2,3,4-tetrahydroisoquinoline?
8-chloro-7-nitro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 212.64 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-nitro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 21393808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).