7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride

C10H11ClN2O4 — CID 13406829

IUPAC7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1Cc2ccc([N+](=O)[O-])cc2CN1
InChIInChI=1S/C10H10N2O4.ClH/c13-10(14)9-4-6-1-2-8(12(15)16)3-7(6)5-11-9;/h1-3,9,11H,4-5H2,(H,13,14);1H
InChIKeyIIJHKJCIKSMSTR-UHFFFAOYSA-N
MW258.66 g/mol
LogP1.12
Rot. Bonds2

About 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride

7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 13406829) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride
PubChem CID13406829
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1Cc2ccc([N+](=O)[O-])cc2CN1
InChIInChI=1S/C10H10N2O4.ClH/c13-10(14)9-4-6-1-2-8(12(15)16)3-7(6)5-11-9;/h1-3,9,11H,4-5H2,(H,13,14);1H
InChIKeyIIJHKJCIKSMSTR-UHFFFAOYSA-N
XLogP1.12
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-carboxylic acid;hydrochloride?
The IUPAC name of 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride (CID 13406829) is 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1Cc2ccc([N+](=O)[O-])cc2CN1.
What is the InChIKey of 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is IIJHKJCIKSMSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4.ClH/c13-10(14)9-4-6-1-2-8(12(15)16)3-7(6)5-11-9;/h1-3,9,11H,4-5H2,(H,13,14);1H.
What are the key properties of 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride?
7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 258.66 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 13406829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).