(3S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C10H10N2O4 — CID 10727726

IUPAC(3S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccc([N+](=O)[O-])cc2CN1
InChIInChI=1S/C10H10N2O4/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)/t9-/m0/s1
InChIKeyDUNHNFQEXKIPND-VIFPVBQESA-N
MW222.20 g/mol
LogP0.69
Rot. Bonds2

About (3S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

(3S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 10727726) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is (3S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID10727726
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name(3S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccc([N+](=O)[O-])cc2CN1
InChIInChI=1S/C10H10N2O4/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)/t9-/m0/s1
InChIKeyDUNHNFQEXKIPND-VIFPVBQESA-N
XLogP0.69
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.69
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 (3S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 10727726) is (3S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccc([N+](=O)[O-])cc2CN1.
What is the InChIKey of (3S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is DUNHNFQEXKIPND-VIFPVBQESA-N. The full InChI is InChI=1S/C10H10N2O4/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)/t9-/m0/s1.
What are the key properties of (3S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
(3S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 222.20 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 10727726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).