3-hydroxy-3-(4-nitrophenyl)propanenitrile

C9H8N2O3 — CID 11735665

IUPAC3-hydroxy-3-(4-nitrophenyl)propanenitrile
SMILESN#CCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8N2O3/c10-6-5-9(12)7-1-3-8(4-2-7)11(13)14/h1-4,9,12H,5H2
InChIKeyHJMGPNYFZRPELU-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.54
Rot. Bonds3

About 3-hydroxy-3-(4-nitrophenyl)propanenitrile

3-hydroxy-3-(4-nitrophenyl)propanenitrile (PubChem CID 11735665) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 3-hydroxy-3-(4-nitrophenyl)propanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-(4-nitrophenyl)propanenitrile
PubChem CID11735665
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name3-hydroxy-3-(4-nitrophenyl)propanenitrile
SMILESN#CCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8N2O3/c10-6-5-9(12)7-1-3-8(4-2-7)11(13)14/h1-4,9,12H,5H2
InChIKeyHJMGPNYFZRPELU-UHFFFAOYSA-N
XLogP1.54
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001
bis(4-nitrophenyl)methanol
CID 12768612
(2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile
CID 125115060
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
(E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol
CID 125476357
[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium
CID 6918909
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol
CID 115406788
(1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol
CID 852058

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(4-nitrophenyl)propanenitrile?
The IUPAC name of 3-hydroxy-3-(4-nitrophenyl)propanenitrile (CID 11735665) is 3-hydroxy-3-(4-nitrophenyl)propanenitrile.
What is the SMILES notation for 3-hydroxy-3-(4-nitrophenyl)propanenitrile?
The canonical SMILES for 3-hydroxy-3-(4-nitrophenyl)propanenitrile is N#CCC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-hydroxy-3-(4-nitrophenyl)propanenitrile?
The InChIKey is HJMGPNYFZRPELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c10-6-5-9(12)7-1-3-8(4-2-7)11(13)14/h1-4,9,12H,5H2.
What are the key properties of 3-hydroxy-3-(4-nitrophenyl)propanenitrile?
3-hydroxy-3-(4-nitrophenyl)propanenitrile has a molecular weight of 192.17 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(4-nitrophenyl)propanenitrile is sourced from PubChem (CID 11735665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).