(2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile

C15H13N2O2- — CID 163164705

IUPAC(2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile
SMILESN#C[C@@H](Cc1ccc(N([O-])O)cc1)c1ccccc1
InChIInChI=1S/C15H13N2O2/c16-11-14(13-4-2-1-3-5-13)10-12-6-8-15(9-7-12)17(18)19/h1-9,14,18H,10H2/q-1/t14-/m1/s1
InChIKeyDYGYKQROUVTSOB-CQSZACIVSA-N
MW253.28 g/mol
LogP3.23
Rot. Bonds4

About (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile

(2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile (PubChem CID 163164705) has the molecular formula C15H13N2O2- and a molecular weight of 253.28 g/mol. Its IUPAC name is (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile
PubChem CID163164705
Molecular FormulaC15H13N2O2-
Molecular Weight253.28 g/mol
Exact Mass253.10
IUPAC Name(2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile
SMILESN#C[C@@H](Cc1ccc(N([O-])O)cc1)c1ccccc1
InChIInChI=1S/C15H13N2O2/c16-11-14(13-4-2-1-3-5-13)10-12-6-8-15(9-7-12)17(18)19/h1-9,14,18H,10H2/q-1/t14-/m1/s1
InChIKeyDYGYKQROUVTSOB-CQSZACIVSA-N
XLogP3.23
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-2-phenylpropanenitrile
CID 163164703
2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile
CID 82139261
4-(2-cyano-2-phenylethyl)benzoic acid
CID 82139669
(2R)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanoic acid
CID 163124301
3-hydroxy-2-phenylpropanenitrile
CID 11008065
[4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate
CID 134344429
3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile
CID 82141770
4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid
CID 82139681
4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid
CID 82139671
potassium (3S)-3-cyano-3-phenylpropanoate
CID 44817960
2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile
CID 594365
3-(2-chlorophenyl)-2-phenylpropanenitrile
CID 82084814

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile?
The IUPAC name of (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile (CID 163164705) is (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile.
What is the SMILES notation for (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile?
The canonical SMILES for (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile is N#C[C@@H](Cc1ccc(N([O-])O)cc1)c1ccccc1.
What is the InChIKey of (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile?
The InChIKey is DYGYKQROUVTSOB-CQSZACIVSA-N. The full InChI is InChI=1S/C15H13N2O2/c16-11-14(13-4-2-1-3-5-13)10-12-6-8-15(9-7-12)17(18)19/h1-9,14,18H,10H2/q-1/t14-/m1/s1.
What are the key properties of (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile?
(2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile has a molecular weight of 253.28 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile is sourced from PubChem (CID 163164705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).