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

C15H14N2O2 — CID 14980700

IUPAC2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1cccc(N2CCc3ccccc3C2)c1
InChIInChI=1S/C15H14N2O2/c18-17(19)15-7-3-6-14(10-15)16-9-8-12-4-1-2-5-13(12)11-16/h1-7,10H,8-9,11H2
InChIKeyCTPKJNHUAGTOPH-UHFFFAOYSA-N
MW254.29 g/mol
LogP3.16
Rot. Bonds2

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

2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 14980700) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID14980700
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1cccc(N2CCc3ccccc3C2)c1
InChIInChI=1S/C15H14N2O2/c18-17(19)15-7-3-6-14(10-15)16-9-8-12-4-1-2-5-13(12)11-16/h1-7,10H,8-9,11H2
InChIKeyCTPKJNHUAGTOPH-UHFFFAOYSA-N
XLogP3.16
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.16
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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Related Compounds

2-(3-nitrophenyl)-1,3-dihydroisoindole
CID 698272
2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 82120293
1-(3-nitrophenyl)pyrrolidine
CID 698267
1-(3-nitrophenyl)azetidine
CID 58663764
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide
CID 51072549
1-(3-nitrophenyl)piperazine
CID 2760216
2-phenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 21276884
1-(3-nitrophenyl)piperazine;hydrochloride
CID 2760215
7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133350232
2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 28635818

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline (CID 14980700) is 2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1cccc(N2CCc3ccccc3C2)c1.
What is the InChIKey of 2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is CTPKJNHUAGTOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c18-17(19)15-7-3-6-14(10-15)16-9-8-12-4-1-2-5-13(12)11-16/h1-7,10H,8-9,11H2.
What are the key properties of 2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 254.29 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 14980700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).