4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxy-6-nitrophenol

C17H18N2O4 — CID 1377226

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxy-6-nitrophenol
SMILESCOc1cc(CN2CCc3ccccc3C2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H18N2O4/c1-23-16-9-12(8-15(17(16)20)19(21)22)10-18-7-6-13-4-2-3-5-14(13)11-18/h2-5,8-9,20H,6-7,10-11H2,1H3
InChIKeyVKHKAJWKEDGEPV-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.87
Rot. Bonds4

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxy-6-nitrophenol

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxy-6-nitrophenol (PubChem CID 1377226) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxy-6-nitrophenol
PubChem CID1377226
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxy-6-nitrophenol
SMILESCOc1cc(CN2CCc3ccccc3C2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H18N2O4/c1-23-16-9-12(8-15(17(16)20)19(21)22)10-18-7-6-13-4-2-3-5-14(13)11-18/h2-5,8-9,20H,6-7,10-11H2,1H3
InChIKeyVKHKAJWKEDGEPV-UHFFFAOYSA-N
XLogP2.87
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.87
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

CID 1375657
CID 1375657
CID 796756
CID 796756
CID 3091754
CID 3091754
CID 135608138
CID 135608138
CID 10495597
CID 10495597
CID 1376832
CID 1376832
CID 1377367
CID 1377367
CID 2838093
CID 2838093
CID 2845936
CID 2845936
CID 156012433
CID 156012433
CID 791490
CID 791490
CID 1375723
CID 1375723

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxy-6-nitrophenol?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxy-6-nitrophenol (CID 1377226) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxy-6-nitrophenol is COc1cc(CN2CCc3ccccc3C2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxy-6-nitrophenol?
The InChIKey is VKHKAJWKEDGEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-23-16-9-12(8-15(17(16)20)19(21)22)10-18-7-6-13-4-2-3-5-14(13)11-18/h2-5,8-9,20H,6-7,10-11H2,1H3.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxy-6-nitrophenol?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxy-6-nitrophenol has a molecular weight of 314.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxy-6-nitrophenol is sourced from PubChem (CID 1377226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).