5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C10H10N2O4 — CID 10846656

IUPAC5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2c(cccc2[N+](=O)[O-])CN1
InChIInChI=1S/C10H10N2O4/c13-10(14)8-4-7-6(5-11-8)2-1-3-9(7)12(15)16/h1-3,8,11H,4-5H2,(H,13,14)
InChIKeyFJXQFWRXRADRRS-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.69
Rot. Bonds2

About 5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 10846656) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID10846656
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2c(cccc2[N+](=O)[O-])CN1
InChIInChI=1S/C10H10N2O4/c13-10(14)8-4-7-6(5-11-8)2-1-3-9(7)12(15)16/h1-3,8,11H,4-5H2,(H,13,14)
InChIKeyFJXQFWRXRADRRS-UHFFFAOYSA-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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Related Compounds

azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 175030383
methyl (2R)-4-nitro-2,3-dihydro-1H-indene-2-carboxylate
CID 95479919
[(1S)-7-nitro-2,3-dihydro-1H-isoindol-1-yl]methanol
CID 131098139
(1R,1aS,6aS)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125453711
(1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125453709
(3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 164829714
2-bromo-7-nitro-2,3-dihydro-1H-indole
CID 18519584
benzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 142501010
2-chloro-7-nitro-2,3-dihydro-1H-indole
CID 86253542
4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 53398238
[(2R)-4-nitro-2,3-dihydro-1H-inden-2-yl]methanesulfonamide
CID 97169062
2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11001000

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 10846656) is 5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is O=C(O)C1Cc2c(cccc2[N+](=O)[O-])CN1.
What is the InChIKey of 5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is FJXQFWRXRADRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c13-10(14)8-4-7-6(5-11-8)2-1-3-9(7)12(15)16/h1-3,8,11H,4-5H2,(H,13,14).
What are the key properties of 5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
5-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 5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 10846656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).