2-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine

C14H14N4O2 — CID 114524482

IUPAC2-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(c1ccncc1[N+](=O)[O-])CC2
InChIInChI=1S/C14H14N4O2/c15-12-3-1-2-10-5-7-17(9-11(10)12)13-4-6-16-8-14(13)18(19)20/h1-4,6,8H,5,7,9,15H2
InChIKeyQGTGTFRTWFRJGT-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.13
Rot. Bonds2

About 2-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine

2-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114524482) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114524482
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name2-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(c1ccncc1[N+](=O)[O-])CC2
InChIInChI=1S/C14H14N4O2/c15-12-3-1-2-10-5-7-17(9-11(10)12)13-4-6-16-8-14(13)18(19)20/h1-4,6,8H,5,7,9,15H2
InChIKeyQGTGTFRTWFRJGT-UHFFFAOYSA-N
XLogP2.13
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 103080370
2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524511
1-(3-nitro-4-pyridinyl)piperidin-4-one
CID 28889589
2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 102771509
2-(3-bromo-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 103519544
2-quinolin-4-yl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524293
2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524398
2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524488
2-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524548
[4-(3-nitro-4-pyridinyl)morpholin-2-yl]methanamine
CID 114399426
3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314559
2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61013835

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine (CID 114524482) is 2-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine is Nc1cccc2c1CN(c1ccncc1[N+](=O)[O-])CC2.
What is the InChIKey of 2-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is QGTGTFRTWFRJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c15-12-3-1-2-10-5-7-17(9-11(10)12)13-4-6-16-8-14(13)18(19)20/h1-4,6,8H,5,7,9,15H2.
What are the key properties of 2-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine?
2-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 270.29 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114524482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).