2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H14N2O4 — CID 11001000

IUPAC2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O4/c19-16(20)15-9-11-5-1-2-6-12(11)10-17(15)13-7-3-4-8-14(13)18(21)22/h1-8,15H,9-10H2,(H,19,20)
InChIKeyARXBUKFIQNYJGK-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.61
Rot. Bonds3

About 2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 11001000) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID11001000
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O4/c19-16(20)15-9-11-5-1-2-6-12(11)10-17(15)13-7-3-4-8-14(13)18(21)22/h1-8,15H,9-10H2,(H,19,20)
InChIKeyARXBUKFIQNYJGK-UHFFFAOYSA-N
XLogP2.61
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
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 2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 11001000) is 2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is ARXBUKFIQNYJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-16(20)15-9-11-5-1-2-6-12(11)10-17(15)13-7-3-4-8-14(13)18(21)22/h1-8,15H,9-10H2,(H,19,20).
What are the key properties of 2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 11001000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).