2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine

C12H12N4O2S — CID 102771509

IUPAC2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(c1ncc([N+](=O)[O-])s1)CC2
InChIInChI=1S/C12H12N4O2S/c13-10-3-1-2-8-4-5-15(7-9(8)10)12-14-6-11(19-12)16(17)18/h1-3,6H,4-5,7,13H2
InChIKeyFXBMLGAIPLSIJQ-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.20
Rot. Bonds2

About 2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine

2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 102771509) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID102771509
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(c1ncc([N+](=O)[O-])s1)CC2
InChIInChI=1S/C12H12N4O2S/c13-10-3-1-2-8-4-5-15(7-9(8)10)12-14-6-11(19-12)16(17)18/h1-3,6H,4-5,7,13H2
InChIKeyFXBMLGAIPLSIJQ-UHFFFAOYSA-N
XLogP2.20
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524482
2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524501
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
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
1-(5-nitro-1,3-thiazol-2-yl)azetidin-3-ol
CID 102771598
3-(5-nitro-1,3-thiazol-2-yl)-1,5,3-dithiazocane
CID 125488442
1-(5-nitro-1,3-thiazol-2-yl)piperidin-2-one
CID 154156263
2-(6-ethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524429
2-(5-methoxy-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 106504531
2-(3-bromo-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 103519544

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine (CID 102771509) is 2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine is Nc1cccc2c1CN(c1ncc([N+](=O)[O-])s1)CC2.
What is the InChIKey of 2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is FXBMLGAIPLSIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c13-10-3-1-2-8-4-5-15(7-9(8)10)12-14-6-11(19-12)16(17)18/h1-3,6H,4-5,7,13H2.
What are the key properties of 2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 276.32 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 102771509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).