3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile

C17H15N3O2 — CID 47044504

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile
SMILESCc1c(N2CCc3ccccc3C2)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O2/c1-12-16(8-13(10-18)9-17(12)20(21)22)19-7-6-14-4-2-3-5-15(14)11-19/h2-5,8-9H,6-7,11H2,1H3
InChIKeyJTLWSFXULUQLPQ-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.34
Rot. Bonds2

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile

3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile (PubChem CID 47044504) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile
PubChem CID47044504
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile
SMILESCc1c(N2CCc3ccccc3C2)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O2/c1-12-16(8-13(10-18)9-17(12)20(21)22)19-7-6-14-4-2-3-5-15(14)11-19/h2-5,8-9H,6-7,11H2,1H3
InChIKeyJTLWSFXULUQLPQ-UHFFFAOYSA-N
XLogP3.34
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.34
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 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile (CID 47044504) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile is Cc1c(N2CCc3ccccc3C2)cc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile?
The InChIKey is JTLWSFXULUQLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-12-16(8-13(10-18)9-17(12)20(21)22)19-7-6-14-4-2-3-5-15(14)11-19/h2-5,8-9H,6-7,11H2,1H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile has a molecular weight of 293.33 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile is sourced from PubChem (CID 47044504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).