2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile

C15H12N4O2 — CID 133362932

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCc3ccccc3C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O2/c16-9-12-5-7-17-15(14(12)19(20)21)18-8-6-11-3-1-2-4-13(11)10-18/h1-5,7H,6,8,10H2
InChIKeyCENWUHBMWANWNJ-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.42
Rot. Bonds2

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile

2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile (PubChem CID 133362932) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile
PubChem CID133362932
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCc3ccccc3C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O2/c16-9-12-5-7-17-15(14(12)19(20)21)18-8-6-11-3-1-2-4-13(11)10-18/h1-5,7H,6,8,10H2
InChIKeyCENWUHBMWANWNJ-UHFFFAOYSA-N
XLogP2.42
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile (CID 133362932) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile is N#Cc1ccnc(N2CCc3ccccc3C2)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile?
The InChIKey is CENWUHBMWANWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c16-9-12-5-7-17-15(14(12)19(20)21)18-8-6-11-3-1-2-4-13(11)10-18/h1-5,7H,6,8,10H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile has a molecular weight of 280.29 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 133362932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).