N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)phenyl]-N-oxidohydroxylamine

C17H18NO5- — CID 163172007

IUPACN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)phenyl]-N-oxidohydroxylamine
SMILESCOc1cc2c(cc1OC)C(c1ccccc1N([O-])O)OCC2
InChIInChI=1S/C17H18NO5/c1-21-15-9-11-7-8-23-17(13(11)10-16(15)22-2)12-5-3-4-6-14(12)18(19)20/h3-6,9-10,17,19H,7-8H2,1-2H3/q-1
InChIKeySKIPCVAQSWPSNK-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.06
Rot. Bonds4

About N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)phenyl]-N-oxidohydroxylamine

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)phenyl]-N-oxidohydroxylamine (PubChem CID 163172007) has the molecular formula C17H18NO5- and a molecular weight of 316.33 g/mol. Its IUPAC name is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)phenyl]-N-oxidohydroxylamine.

Molecular Properties

Compound NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)phenyl]-N-oxidohydroxylamine
PubChem CID163172007
Molecular FormulaC17H18NO5-
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)phenyl]-N-oxidohydroxylamine
SMILESCOc1cc2c(cc1OC)C(c1ccccc1N([O-])O)OCC2
InChIInChI=1S/C17H18NO5/c1-21-15-9-11-7-8-23-17(13(11)10-16(15)22-2)12-5-3-4-6-14(12)18(19)20/h3-6,9-10,17,19H,7-8H2,1-2H3/q-1
InChIKeySKIPCVAQSWPSNK-UHFFFAOYSA-N
XLogP3.06
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)benzoic acid
CID 54125547
4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline
CID 129364828
4-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)-N,N-dimethylaniline
CID 11551393
6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isochromene
CID 5306966
3-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-9-methylcarbazole
CID 7328419
1-(2-hydroxyphenyl)-3,4-dihydro-1H-isochromene-6,7-diol
CID 15531045
ethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate
CID 132528258
1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene
CID 102074325
(3S,3aS,6S,6aR)-3,6-bis[2-[hydroxy(oxido)amino]-4,5-dimethoxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
CID 163127866
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[hydroxy(oxido)amino]phenyl]ethanol
CID 163179663
(1R,3S)-6,7-dimethoxy-3-methyl-1-phenyl-3,4-dihydro-1H-isochromene
CID 129405533
6,7,14,15-tetramethoxytetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene
CID 172869288

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)phenyl]-N-oxidohydroxylamine?
The IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)phenyl]-N-oxidohydroxylamine (CID 163172007) is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)phenyl]-N-oxidohydroxylamine.
What is the SMILES notation for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)phenyl]-N-oxidohydroxylamine?
The canonical SMILES for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)phenyl]-N-oxidohydroxylamine is COc1cc2c(cc1OC)C(c1ccccc1N([O-])O)OCC2.
What is the InChIKey of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)phenyl]-N-oxidohydroxylamine?
The InChIKey is SKIPCVAQSWPSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NO5/c1-21-15-9-11-7-8-23-17(13(11)10-16(15)22-2)12-5-3-4-6-14(12)18(19)20/h3-6,9-10,17,19H,7-8H2,1-2H3/q-1.
What are the key properties of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)phenyl]-N-oxidohydroxylamine?
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)phenyl]-N-oxidohydroxylamine has a molecular weight of 316.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)phenyl]-N-oxidohydroxylamine is sourced from PubChem (CID 163172007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).