1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline

C17H17N3O2 — CID 67140949

IUPAC1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1cccnc1N1CCc2ccccc2C1C1CC1
InChIInChI=1S/C17H17N3O2/c21-20(22)15-6-3-10-18-17(15)19-11-9-12-4-1-2-5-14(12)16(19)13-7-8-13/h1-6,10,13,16H,7-9,11H2
InChIKeyAKATURQVALHQRH-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.50
Rot. Bonds3

About 1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline

1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 67140949) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
PubChem CID67140949
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1cccnc1N1CCc2ccccc2C1C1CC1
InChIInChI=1S/C17H17N3O2/c21-20(22)15-6-3-10-18-17(15)19-11-9-12-4-1-2-5-14(12)16(19)13-7-8-13/h1-6,10,13,16H,7-9,11H2
InChIKeyAKATURQVALHQRH-UHFFFAOYSA-N
XLogP3.50
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
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 1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline (CID 67140949) is 1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1cccnc1N1CCc2ccccc2C1C1CC1.
What is the InChIKey of 1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is AKATURQVALHQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c21-20(22)15-6-3-10-18-17(15)19-11-9-12-4-1-2-5-14(12)16(19)13-7-8-13/h1-6,10,13,16H,7-9,11H2.
What are the key properties of 1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 295.34 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 67140949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).