2-[(4-hydroxy-2-methoxyphenyl)methyl]-7-nitroisoquinolin-1-one

C17H14N2O5 — CID 121384739

IUPAC2-[(4-hydroxy-2-methoxyphenyl)methyl]-7-nitroisoquinolin-1-one
SMILESCOc1cc(O)ccc1Cn1ccc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C17H14N2O5/c1-24-16-9-14(20)5-3-12(16)10-18-7-6-11-2-4-13(19(22)23)8-15(11)17(18)21/h2-9,20H,10H2,1H3
InChIKeyIPGXNAFOASYTEZ-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.67
Rot. Bonds4

About 2-[(4-hydroxy-2-methoxyphenyl)methyl]-7-nitroisoquinolin-1-one

2-[(4-hydroxy-2-methoxyphenyl)methyl]-7-nitroisoquinolin-1-one (PubChem CID 121384739) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-[(4-hydroxy-2-methoxyphenyl)methyl]-7-nitroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(4-hydroxy-2-methoxyphenyl)methyl]-7-nitroisoquinolin-1-one
PubChem CID121384739
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name2-[(4-hydroxy-2-methoxyphenyl)methyl]-7-nitroisoquinolin-1-one
SMILESCOc1cc(O)ccc1Cn1ccc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C17H14N2O5/c1-24-16-9-14(20)5-3-12(16)10-18-7-6-11-2-4-13(19(22)23)8-15(11)17(18)21/h2-9,20H,10H2,1H3
InChIKeyIPGXNAFOASYTEZ-UHFFFAOYSA-N
XLogP2.67
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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CID 116619235
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7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
CID 72950986
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 30812291
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3-(2-methoxy-4-nitrophenyl)propanoic acid
CID 163661297
9-[(2-methoxy-4-nitrophenyl)methyl]acridine
CID 158713992
N-(2-methoxy-5-nitrophenyl)-1-[(2-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110382319
N-(2-methoxy-4-nitrophenyl)-1-[(2-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7597943
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CID 19827481

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-2-methoxyphenyl)methyl]-7-nitroisoquinolin-1-one?
The IUPAC name of 2-[(4-hydroxy-2-methoxyphenyl)methyl]-7-nitroisoquinolin-1-one (CID 121384739) is 2-[(4-hydroxy-2-methoxyphenyl)methyl]-7-nitroisoquinolin-1-one.
What is the SMILES notation for 2-[(4-hydroxy-2-methoxyphenyl)methyl]-7-nitroisoquinolin-1-one?
The canonical SMILES for 2-[(4-hydroxy-2-methoxyphenyl)methyl]-7-nitroisoquinolin-1-one is COc1cc(O)ccc1Cn1ccc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 2-[(4-hydroxy-2-methoxyphenyl)methyl]-7-nitroisoquinolin-1-one?
The InChIKey is IPGXNAFOASYTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-24-16-9-14(20)5-3-12(16)10-18-7-6-11-2-4-13(19(22)23)8-15(11)17(18)21/h2-9,20H,10H2,1H3.
What are the key properties of 2-[(4-hydroxy-2-methoxyphenyl)methyl]-7-nitroisoquinolin-1-one?
2-[(4-hydroxy-2-methoxyphenyl)methyl]-7-nitroisoquinolin-1-one has a molecular weight of 326.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-2-methoxyphenyl)methyl]-7-nitroisoquinolin-1-one is sourced from PubChem (CID 121384739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).