7-methoxy-1-[(3-nitrophenyl)methyl]isoquinolin-8-ol

C17H14N2O4 — CID 135703718

IUPAC7-methoxy-1-[(3-nitrophenyl)methyl]isoquinolin-8-ol
SMILESCOc1ccc2ccnc(Cc3cccc([N+](=O)[O-])c3)c2c1O
InChIInChI=1S/C17H14N2O4/c1-23-15-6-5-12-7-8-18-14(16(12)17(15)20)10-11-3-2-4-13(9-11)19(21)22/h2-9,20H,10H2,1H3
InChIKeyNCMJNSZEPDNZJB-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.45
Rot. Bonds4

About 7-methoxy-1-[(3-nitrophenyl)methyl]isoquinolin-8-ol

7-methoxy-1-[(3-nitrophenyl)methyl]isoquinolin-8-ol (PubChem CID 135703718) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 7-methoxy-1-[(3-nitrophenyl)methyl]isoquinolin-8-ol.

Molecular Properties

Compound Name7-methoxy-1-[(3-nitrophenyl)methyl]isoquinolin-8-ol
PubChem CID135703718
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name7-methoxy-1-[(3-nitrophenyl)methyl]isoquinolin-8-ol
SMILESCOc1ccc2ccnc(Cc3cccc([N+](=O)[O-])c3)c2c1O
InChIInChI=1S/C17H14N2O4/c1-23-15-6-5-12-7-8-18-14(16(12)17(15)20)10-11-3-2-4-13(9-11)19(21)22/h2-9,20H,10H2,1H3
InChIKeyNCMJNSZEPDNZJB-UHFFFAOYSA-N
XLogP3.45
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
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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Related Compounds

1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 26054490
2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine
CID 161470493
2-(chloromethyl)-6-methyl-3-[(3-nitrophenyl)methoxy]pyridine
CID 79169537
1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 53415495
2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenol
CID 68788738
[5-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methanol
CID 43267995
2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 92645136
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
1-(furan-2-yl)-2-(2-methoxy-4-nitrophenoxy)ethanone
CID 62109954
6-methyl-3-[(3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
CID 78929256
4-[(3-nitrophenyl)methoxy]pyridin-3-amine
CID 143409687

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[(3-nitrophenyl)methyl]isoquinolin-8-ol?
The IUPAC name of 7-methoxy-1-[(3-nitrophenyl)methyl]isoquinolin-8-ol (CID 135703718) is 7-methoxy-1-[(3-nitrophenyl)methyl]isoquinolin-8-ol.
What is the SMILES notation for 7-methoxy-1-[(3-nitrophenyl)methyl]isoquinolin-8-ol?
The canonical SMILES for 7-methoxy-1-[(3-nitrophenyl)methyl]isoquinolin-8-ol is COc1ccc2ccnc(Cc3cccc([N+](=O)[O-])c3)c2c1O.
What is the InChIKey of 7-methoxy-1-[(3-nitrophenyl)methyl]isoquinolin-8-ol?
The InChIKey is NCMJNSZEPDNZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-23-15-6-5-12-7-8-18-14(16(12)17(15)20)10-11-3-2-4-13(9-11)19(21)22/h2-9,20H,10H2,1H3.
What are the key properties of 7-methoxy-1-[(3-nitrophenyl)methyl]isoquinolin-8-ol?
7-methoxy-1-[(3-nitrophenyl)methyl]isoquinolin-8-ol has a molecular weight of 310.31 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-[(3-nitrophenyl)methyl]isoquinolin-8-ol is sourced from PubChem (CID 135703718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).