2-(5-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline

C14H13N3O2 — CID 2849052

IUPAC2-(5-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc(N2CCc3ccccc3C2)nc1
InChIInChI=1S/C14H13N3O2/c18-17(19)13-5-6-14(15-9-13)16-8-7-11-3-1-2-4-12(11)10-16/h1-6,9H,7-8,10H2
InChIKeyHPLLSERLIHRSNQ-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.55
Rot. Bonds2

About 2-(5-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline

2-(5-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 2849052) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-(5-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(5-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
PubChem CID2849052
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name2-(5-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc(N2CCc3ccccc3C2)nc1
InChIInChI=1S/C14H13N3O2/c18-17(19)13-5-6-14(15-9-13)16-8-7-11-3-1-2-4-12(11)10-16/h1-6,9H,7-8,10H2
InChIKeyHPLLSERLIHRSNQ-UHFFFAOYSA-N
XLogP2.55
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.55
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 2-(5-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(5-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline (CID 2849052) is 2-(5-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(5-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(5-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1ccc(N2CCc3ccccc3C2)nc1.
What is the InChIKey of 2-(5-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is HPLLSERLIHRSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c18-17(19)13-5-6-14(15-9-13)16-8-7-11-3-1-2-4-12(11)10-16/h1-6,9H,7-8,10H2.
What are the key properties of 2-(5-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
2-(5-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 255.28 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 2849052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).