3-[4-[hydroxy(oxido)amino]phenyl]-6-methoxy-3,4-dihydroisochromen-1-one

C16H14NO5- — CID 163182644

IUPAC3-[4-[hydroxy(oxido)amino]phenyl]-6-methoxy-3,4-dihydroisochromen-1-one
SMILESCOc1ccc2c(c1)CC(c1ccc(N([O-])O)cc1)OC2=O
InChIInChI=1S/C16H14NO5/c1-21-13-6-7-14-11(8-13)9-15(22-16(14)18)10-2-4-12(5-3-10)17(19)20/h2-8,15,19H,9H2,1H3/q-1
InChIKeyMABOYEOMYLQFDZ-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.84
Rot. Bonds3

About 3-[4-[hydroxy(oxido)amino]phenyl]-6-methoxy-3,4-dihydroisochromen-1-one

3-[4-[hydroxy(oxido)amino]phenyl]-6-methoxy-3,4-dihydroisochromen-1-one (PubChem CID 163182644) has the molecular formula C16H14NO5- and a molecular weight of 300.29 g/mol. Its IUPAC name is 3-[4-[hydroxy(oxido)amino]phenyl]-6-methoxy-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-[4-[hydroxy(oxido)amino]phenyl]-6-methoxy-3,4-dihydroisochromen-1-one
PubChem CID163182644
Molecular FormulaC16H14NO5-
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Name3-[4-[hydroxy(oxido)amino]phenyl]-6-methoxy-3,4-dihydroisochromen-1-one
SMILESCOc1ccc2c(c1)CC(c1ccc(N([O-])O)cc1)OC2=O
InChIInChI=1S/C16H14NO5/c1-21-13-6-7-14-11(8-13)9-15(22-16(14)18)10-2-4-12(5-3-10)17(19)20/h2-8,15,19H,9H2,1H3/q-1
InChIKeyMABOYEOMYLQFDZ-UHFFFAOYSA-N
XLogP2.84
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.84
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

6-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 86216518
3-[4-[hydroxy(oxido)amino]phenyl]-3,4-dihydroisochromen-1-one
CID 163142698
3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one
CID 135032687
(3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51660653
(3S)-3-(4-fluorophenyl)-N-(3-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51660641
N-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 102557258
(3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 40717999
4-[(2R)-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]benzoic acid
CID 93179406
(3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 34837968
(3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one
CID 162809905
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
CID 43027166
(2S)-2-(4-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 853029

Frequently Asked Questions

What is the IUPAC name of 3-[4-[hydroxy(oxido)amino]phenyl]-6-methoxy-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-[4-[hydroxy(oxido)amino]phenyl]-6-methoxy-3,4-dihydroisochromen-1-one (CID 163182644) is 3-[4-[hydroxy(oxido)amino]phenyl]-6-methoxy-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-[4-[hydroxy(oxido)amino]phenyl]-6-methoxy-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-[4-[hydroxy(oxido)amino]phenyl]-6-methoxy-3,4-dihydroisochromen-1-one is COc1ccc2c(c1)CC(c1ccc(N([O-])O)cc1)OC2=O.
What is the InChIKey of 3-[4-[hydroxy(oxido)amino]phenyl]-6-methoxy-3,4-dihydroisochromen-1-one?
The InChIKey is MABOYEOMYLQFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14NO5/c1-21-13-6-7-14-11(8-13)9-15(22-16(14)18)10-2-4-12(5-3-10)17(19)20/h2-8,15,19H,9H2,1H3/q-1.
What are the key properties of 3-[4-[hydroxy(oxido)amino]phenyl]-6-methoxy-3,4-dihydroisochromen-1-one?
3-[4-[hydroxy(oxido)amino]phenyl]-6-methoxy-3,4-dihydroisochromen-1-one has a molecular weight of 300.29 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[hydroxy(oxido)amino]phenyl]-6-methoxy-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 163182644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).