3-[(4R)-2-amino-3-cyano-7-hydroxy-4H-chromen-4-yl]-N-hydroxybenzeneamine oxide

C16H13N3O4 — CID 163147919

IUPAC3-[(4R)-2-amino-3-cyano-7-hydroxy-4H-chromen-4-yl]-N-hydroxybenzeneamine oxide
SMILESN#CC1=C(N)Oc2cc(O)ccc2[C@H]1c1cccc([NH+]([O-])O)c1
InChIInChI=1S/C16H13N3O4/c17-8-13-15(9-2-1-3-10(6-9)19(21)22)12-5-4-11(20)7-14(12)23-16(13)18/h1-7,15,19-21H,18H2/t15-/m1/s1
InChIKeyMGJSHRQVJYFYPJ-OAHLLOKOSA-N
MW311.30 g/mol
LogP1.01
Rot. Bonds2

About 3-[(4R)-2-amino-3-cyano-7-hydroxy-4H-chromen-4-yl]-N-hydroxybenzeneamine oxide

3-[(4R)-2-amino-3-cyano-7-hydroxy-4H-chromen-4-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163147919) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-[(4R)-2-amino-3-cyano-7-hydroxy-4H-chromen-4-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[(4R)-2-amino-3-cyano-7-hydroxy-4H-chromen-4-yl]-N-hydroxybenzeneamine oxide
PubChem CID163147919
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name3-[(4R)-2-amino-3-cyano-7-hydroxy-4H-chromen-4-yl]-N-hydroxybenzeneamine oxide
SMILESN#CC1=C(N)Oc2cc(O)ccc2[C@H]1c1cccc([NH+]([O-])O)c1
InChIInChI=1S/C16H13N3O4/c17-8-13-15(9-2-1-3-10(6-9)19(21)22)12-5-4-11(20)7-14(12)23-16(13)18/h1-7,15,19-21H,18H2/t15-/m1/s1
InChIKeyMGJSHRQVJYFYPJ-OAHLLOKOSA-N
XLogP1.01
TPSA127.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.01
H-Bond Donors ≤ 54
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-amino-7-hydroxy-4-thiophen-3-yl-4H-chromene-3-carbonitrile
CID 2837584
2-amino-4-(3-hydroxyphenyl)-4H-chromene-3-carbonitrile
CID 102204745
(4R)-2-amino-4-(3,4-dichlorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 766183
(4R)-2-amino-7-hydroxy-4-(4-methylphenyl)-4H-chromene-3-carbonitrile
CID 752580
(4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile
CID 915024
2-amino-7-hydroxy-4-(4-propan-2-ylphenyl)-4H-chromene-3-carbonitrile
CID 2835001
2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 4678187
2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3153844
(4R)-2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 752577
2-amino-6-hydroxy-4-pyridin-3-yl-4H-chromene-3-carbonitrile
CID 4007247
(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 8613693
2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3112858

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-2-amino-3-cyano-7-hydroxy-4H-chromen-4-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[(4R)-2-amino-3-cyano-7-hydroxy-4H-chromen-4-yl]-N-hydroxybenzeneamine oxide (CID 163147919) is 3-[(4R)-2-amino-3-cyano-7-hydroxy-4H-chromen-4-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[(4R)-2-amino-3-cyano-7-hydroxy-4H-chromen-4-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[(4R)-2-amino-3-cyano-7-hydroxy-4H-chromen-4-yl]-N-hydroxybenzeneamine oxide is N#CC1=C(N)Oc2cc(O)ccc2[C@H]1c1cccc([NH+]([O-])O)c1.
What is the InChIKey of 3-[(4R)-2-amino-3-cyano-7-hydroxy-4H-chromen-4-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is MGJSHRQVJYFYPJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H13N3O4/c17-8-13-15(9-2-1-3-10(6-9)19(21)22)12-5-4-11(20)7-14(12)23-16(13)18/h1-7,15,19-21H,18H2/t15-/m1/s1.
What are the key properties of 3-[(4R)-2-amino-3-cyano-7-hydroxy-4H-chromen-4-yl]-N-hydroxybenzeneamine oxide?
3-[(4R)-2-amino-3-cyano-7-hydroxy-4H-chromen-4-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 311.30 g/mol, XLogP of 1.01, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-2-amino-3-cyano-7-hydroxy-4H-chromen-4-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163147919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).