2-(2-chloro-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-7-ol

C14H12ClN3O3 — CID 178182197

IUPAC2-(2-chloro-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-7-ol
SMILESO=[N+]([O-])c1cnc(Cl)cc1N1CCc2ccc(O)cc2C1
InChIInChI=1S/C14H12ClN3O3/c15-14-6-12(13(7-16-14)18(20)21)17-4-3-9-1-2-11(19)5-10(9)8-17/h1-2,5-7,19H,3-4,8H2
InChIKeyFIIZEVKPEQBOIT-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.91
Rot. Bonds2

About 2-(2-chloro-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-7-ol

2-(2-chloro-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-7-ol (PubChem CID 178182197) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 2-(2-chloro-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-7-ol.

Molecular Properties

Compound Name2-(2-chloro-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-7-ol
PubChem CID178182197
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name2-(2-chloro-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-7-ol
SMILESO=[N+]([O-])c1cnc(Cl)cc1N1CCc2ccc(O)cc2C1
InChIInChI=1S/C14H12ClN3O3/c15-14-6-12(13(7-16-14)18(20)21)17-4-3-9-1-2-11(19)5-10(9)8-17/h1-2,5-7,19H,3-4,8H2
InChIKeyFIIZEVKPEQBOIT-UHFFFAOYSA-N
XLogP2.91
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133350232
8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline
CID 133350132
(2-chlorophenyl)-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]methanone
CID 3912733
azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103732324
7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 75378873
[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]methanol
CID 133437927
2-(4-fluoro-2-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273591
3-(5-nitropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
CID 141010664
7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine
CID 133350159
(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 103730785
[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone
CID 15205892
4-hydroxy-2-nitrophenolate
CID 36690956

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-7-ol?
The IUPAC name of 2-(2-chloro-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-7-ol (CID 178182197) is 2-(2-chloro-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-7-ol.
What is the SMILES notation for 2-(2-chloro-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-7-ol?
The canonical SMILES for 2-(2-chloro-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-7-ol is O=[N+]([O-])c1cnc(Cl)cc1N1CCc2ccc(O)cc2C1.
What is the InChIKey of 2-(2-chloro-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-7-ol?
The InChIKey is FIIZEVKPEQBOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c15-14-6-12(13(7-16-14)18(20)21)17-4-3-9-1-2-11(19)5-10(9)8-17/h1-2,5-7,19H,3-4,8H2.
What are the key properties of 2-(2-chloro-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-7-ol?
2-(2-chloro-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-7-ol has a molecular weight of 305.72 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-7-ol is sourced from PubChem (CID 178182197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).