2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline

C18H20N2O3 — CID 2948812

IUPAC2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccccc1OCCCN1CCc2ccccc2C1
InChIInChI=1S/C18H20N2O3/c21-20(22)17-8-3-4-9-18(17)23-13-5-11-19-12-10-15-6-1-2-7-16(15)14-19/h1-4,6-9H,5,10-14H2
InChIKeyWBFMMRJWYYZBCE-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.42
Rot. Bonds6

About 2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline

2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 2948812) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline
PubChem CID2948812
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccccc1OCCCN1CCc2ccccc2C1
InChIInChI=1S/C18H20N2O3/c21-20(22)17-8-3-4-9-18(17)23-13-5-11-19-12-10-15-6-1-2-7-16(15)14-19/h1-4,6-9H,5,10-14H2
InChIKeyWBFMMRJWYYZBCE-UHFFFAOYSA-N
XLogP3.42
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline (CID 2948812) is 2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1ccccc1OCCCN1CCc2ccccc2C1.
What is the InChIKey of 2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is WBFMMRJWYYZBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-20(22)17-8-3-4-9-18(17)23-13-5-11-19-12-10-15-6-1-2-7-16(15)14-19/h1-4,6-9H,5,10-14H2.
What are the key properties of 2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline?
2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 312.37 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 2948812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).