(2R)-2-[2-[hydroxy(oxido)amino]phenyl]-3-oxobutanenitrile

C10H9N2O3- — CID 163145926

IUPAC(2R)-2-[2-[hydroxy(oxido)amino]phenyl]-3-oxobutanenitrile
SMILESCC(=O)[C@@H](C#N)c1ccccc1N([O-])O
InChIInChI=1S/C10H9N2O3/c1-7(13)9(6-11)8-4-2-3-5-10(8)12(14)15/h2-5,9,14H,1H3/q-1/t9-/m1/s1
InChIKeyVQIIGDOFSFACFS-SECBINFHSA-N
MW205.19 g/mol
LogP1.58
Rot. Bonds3

About (2R)-2-[2-[hydroxy(oxido)amino]phenyl]-3-oxobutanenitrile

(2R)-2-[2-[hydroxy(oxido)amino]phenyl]-3-oxobutanenitrile (PubChem CID 163145926) has the molecular formula C10H9N2O3- and a molecular weight of 205.19 g/mol. Its IUPAC name is (2R)-2-[2-[hydroxy(oxido)amino]phenyl]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-2-[2-[hydroxy(oxido)amino]phenyl]-3-oxobutanenitrile
PubChem CID163145926
Molecular FormulaC10H9N2O3-
Molecular Weight205.19 g/mol
Exact Mass205.06
IUPAC Name(2R)-2-[2-[hydroxy(oxido)amino]phenyl]-3-oxobutanenitrile
SMILESCC(=O)[C@@H](C#N)c1ccccc1N([O-])O
InChIInChI=1S/C10H9N2O3/c1-7(13)9(6-11)8-4-2-3-5-10(8)12(14)15/h2-5,9,14H,1H3/q-1/t9-/m1/s1
InChIKeyVQIIGDOFSFACFS-SECBINFHSA-N
XLogP1.58
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 51.58
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

N-[2-(1-cyanoethyl)phenyl]prop-2-enehydrazide
CID 67860179
2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 18406989
(2R)-2-amino-3-[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonyloxypropanoic acid
CID 10131549
2-[2-[hydroxy(oxido)amino]phenyl]-3-methoxybut-2-enenitrile
CID 163180848
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
2-cyano-2-(2-ethylphenyl)acetic acid
CID 66922918
4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile
CID 43156731
(2S)-2-(4-chlorophenyl)-3-oxobutanenitrile
CID 773172
(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
CID 41137898
2-cyano-2-(2-methoxyphenyl)acetamide
CID 16762344
2-benzyl-3-oxobutanenitrile;hydrate
CID 22323303
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[hydroxy(oxido)amino]phenyl]-3-oxobutanenitrile?
The IUPAC name of (2R)-2-[2-[hydroxy(oxido)amino]phenyl]-3-oxobutanenitrile (CID 163145926) is (2R)-2-[2-[hydroxy(oxido)amino]phenyl]-3-oxobutanenitrile.
What is the SMILES notation for (2R)-2-[2-[hydroxy(oxido)amino]phenyl]-3-oxobutanenitrile?
The canonical SMILES for (2R)-2-[2-[hydroxy(oxido)amino]phenyl]-3-oxobutanenitrile is CC(=O)[C@@H](C#N)c1ccccc1N([O-])O.
What is the InChIKey of (2R)-2-[2-[hydroxy(oxido)amino]phenyl]-3-oxobutanenitrile?
The InChIKey is VQIIGDOFSFACFS-SECBINFHSA-N. The full InChI is InChI=1S/C10H9N2O3/c1-7(13)9(6-11)8-4-2-3-5-10(8)12(14)15/h2-5,9,14H,1H3/q-1/t9-/m1/s1.
What are the key properties of (2R)-2-[2-[hydroxy(oxido)amino]phenyl]-3-oxobutanenitrile?
(2R)-2-[2-[hydroxy(oxido)amino]phenyl]-3-oxobutanenitrile has a molecular weight of 205.19 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[hydroxy(oxido)amino]phenyl]-3-oxobutanenitrile is sourced from PubChem (CID 163145926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).