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

C15H12NO4- — CID 163142698

IUPAC3-[4-[hydroxy(oxido)amino]phenyl]-3,4-dihydroisochromen-1-one
SMILESO=C1OC(c2ccc(N([O-])O)cc2)Cc2ccccc21
InChIInChI=1S/C15H12NO4/c17-15-13-4-2-1-3-11(13)9-14(20-15)10-5-7-12(8-6-10)16(18)19/h1-8,14,18H,9H2/q-1
InChIKeyRTBHOJYCDMRNST-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.83
Rot. Bonds2

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

3-[4-[hydroxy(oxido)amino]phenyl]-3,4-dihydroisochromen-1-one (PubChem CID 163142698) has the molecular formula C15H12NO4- and a molecular weight of 270.26 g/mol. Its IUPAC name is 3-[4-[hydroxy(oxido)amino]phenyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-[4-[hydroxy(oxido)amino]phenyl]-3,4-dihydroisochromen-1-one
PubChem CID163142698
Molecular FormulaC15H12NO4-
Molecular Weight270.26 g/mol
Exact Mass270.08
IUPAC Name3-[4-[hydroxy(oxido)amino]phenyl]-3,4-dihydroisochromen-1-one
SMILESO=C1OC(c2ccc(N([O-])O)cc2)Cc2ccccc21
InChIInChI=1S/C15H12NO4/c17-15-13-4-2-1-3-11(13)9-14(20-15)10-5-7-12(8-6-10)16(18)19/h1-8,14,18H,9H2/q-1
InChIKeyRTBHOJYCDMRNST-UHFFFAOYSA-N
XLogP2.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[hydroxy(oxido)amino]phenyl]-6-methoxy-3,4-dihydroisochromen-1-one
CID 163182644
4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile
CID 7055598
2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid
CID 91927950
2-[[2-[4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]acetic acid
CID 124931713
3-thiophen-2-yl-3,4-dihydroisochromen-1-one
CID 2752697
3-(hydroxymethyl)-3,4-dihydroisochromen-1-one
CID 85204025
(3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 34837968
3-hydroperoxy-3,4-dihydroisochromen-1-one
CID 19760474
(3R)-3-ethenyl-3,4-dihydroisochromen-1-one
CID 122202366
(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydrochromen-4-one
CID 70503591
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-[hydroxy(oxido)amino]-2,3-dihydrochromen-4-one
CID 163139277
5-phenyloxolane-2,3-dione
CID 14450727

Frequently Asked Questions

What is the IUPAC name of 3-[4-[hydroxy(oxido)amino]phenyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-[4-[hydroxy(oxido)amino]phenyl]-3,4-dihydroisochromen-1-one (CID 163142698) is 3-[4-[hydroxy(oxido)amino]phenyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-[4-[hydroxy(oxido)amino]phenyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-[4-[hydroxy(oxido)amino]phenyl]-3,4-dihydroisochromen-1-one is O=C1OC(c2ccc(N([O-])O)cc2)Cc2ccccc21.
What is the InChIKey of 3-[4-[hydroxy(oxido)amino]phenyl]-3,4-dihydroisochromen-1-one?
The InChIKey is RTBHOJYCDMRNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12NO4/c17-15-13-4-2-1-3-11(13)9-14(20-15)10-5-7-12(8-6-10)16(18)19/h1-8,14,18H,9H2/q-1.
What are the key properties of 3-[4-[hydroxy(oxido)amino]phenyl]-3,4-dihydroisochromen-1-one?
3-[4-[hydroxy(oxido)amino]phenyl]-3,4-dihydroisochromen-1-one has a molecular weight of 270.26 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[hydroxy(oxido)amino]phenyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 163142698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).