1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline

C16H16N2O2 — CID 9249732

IUPAC1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline
SMILESO=[N+]([O-])c1ccc(CN2CCCc3ccccc32)cc1
InChIInChI=1S/C16H16N2O2/c19-18(20)15-9-7-13(8-10-15)12-17-11-3-5-14-4-1-2-6-16(14)17/h1-2,4,6-10H,3,5,11-12H2
InChIKeyXVHZWGNJAMSKJG-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.55
Rot. Bonds3

About 1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline

1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline (PubChem CID 9249732) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline
PubChem CID9249732
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline
SMILESO=[N+]([O-])c1ccc(CN2CCCc3ccccc32)cc1
InChIInChI=1S/C16H16N2O2/c19-18(20)15-9-7-13(8-10-15)12-17-11-3-5-14-4-1-2-6-16(14)17/h1-2,4,6-10H,3,5,11-12H2
InChIKeyXVHZWGNJAMSKJG-UHFFFAOYSA-N
XLogP3.55
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline (CID 9249732) is 1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline is O=[N+]([O-])c1ccc(CN2CCCc3ccccc32)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline?
The InChIKey is XVHZWGNJAMSKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c19-18(20)15-9-7-13(8-10-15)12-17-11-3-5-14-4-1-2-6-16(14)17/h1-2,4,6-10H,3,5,11-12H2.
What are the key properties of 1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline?
1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline has a molecular weight of 268.32 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 9249732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).