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

C9H10N2O2 — CID 6424833

IUPAC7-nitro-1,2,3,4-tetrahydroisoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1)CNCC2
InChIInChI=1S/C9H10N2O2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h1-2,5,10H,3-4,6H2
InChIKeyYPRWYZSUBZXORL-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.24
Rot. Bonds1

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

7-nitro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 6424833) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 7-nitro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-nitro-1,2,3,4-tetrahydroisoquinoline
PubChem CID6424833
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name7-nitro-1,2,3,4-tetrahydroisoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1)CNCC2
InChIInChI=1S/C9H10N2O2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h1-2,5,10H,3-4,6H2
InChIKeyYPRWYZSUBZXORL-UHFFFAOYSA-N
XLogP1.24
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.24
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 7-nitro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-nitro-1,2,3,4-tetrahydroisoquinoline (CID 6424833) is 7-nitro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-nitro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-nitro-1,2,3,4-tetrahydroisoquinoline is O=[N+]([O-])c1ccc2c(c1)CNCC2.
What is the InChIKey of 7-nitro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is YPRWYZSUBZXORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h1-2,5,10H,3-4,6H2.
What are the key properties of 7-nitro-1,2,3,4-tetrahydroisoquinoline?
7-nitro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 178.19 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 6424833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).