(3R)-3-hydroxy-3-(4-nitrophenyl)propanal

C9H9NO4 — CID 154717001

IUPAC(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
SMILESO=CC[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO4/c11-6-5-9(12)7-1-3-8(4-2-7)10(13)14/h1-4,6,9,12H,5H2/t9-/m1/s1
InChIKeyKHLZDWMSLZTUSV-SECBINFHSA-N
MW195.17 g/mol
LogP1.22
Rot. Bonds4

About (3R)-3-hydroxy-3-(4-nitrophenyl)propanal

(3R)-3-hydroxy-3-(4-nitrophenyl)propanal (PubChem CID 154717001) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-(4-nitrophenyl)propanal.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
PubChem CID154717001
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
SMILESO=CC[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO4/c11-6-5-9(12)7-1-3-8(4-2-7)10(13)14/h1-4,6,9,12H,5H2/t9-/m1/s1
InChIKeyKHLZDWMSLZTUSV-SECBINFHSA-N
XLogP1.22
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol
CID 125476357
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 11735665
bis(4-nitrophenyl)methanol
CID 12768612
2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol
CID 115406788
3-hydroxy-3-(4-propan-2-ylphenyl)propanal
CID 114795189
(3S)-3-hydroxy-3-phenylpropanal
CID 13061659
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
(2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol
CID 97170776
(E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol
CID 14904827

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-(4-nitrophenyl)propanal?
The IUPAC name of (3R)-3-hydroxy-3-(4-nitrophenyl)propanal (CID 154717001) is (3R)-3-hydroxy-3-(4-nitrophenyl)propanal.
What is the SMILES notation for (3R)-3-hydroxy-3-(4-nitrophenyl)propanal?
The canonical SMILES for (3R)-3-hydroxy-3-(4-nitrophenyl)propanal is O=CC[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R)-3-hydroxy-3-(4-nitrophenyl)propanal?
The InChIKey is KHLZDWMSLZTUSV-SECBINFHSA-N. The full InChI is InChI=1S/C9H9NO4/c11-6-5-9(12)7-1-3-8(4-2-7)10(13)14/h1-4,6,9,12H,5H2/t9-/m1/s1.
What are the key properties of (3R)-3-hydroxy-3-(4-nitrophenyl)propanal?
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal has a molecular weight of 195.17 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-(4-nitrophenyl)propanal is sourced from PubChem (CID 154717001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).