(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal

C10H11NO4 — CID 11858496

IUPAC(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
SMILESC[C@H](C=O)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4/c1-7(6-12)10(13)8-2-4-9(5-3-8)11(14)15/h2-7,10,13H,1H3/t7-,10-/m1/s1
InChIKeyNQNZORYCBFJFRB-GMSGAONNSA-N
MW209.20 g/mol
LogP1.46
Rot. Bonds4

About (2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal

(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal (PubChem CID 11858496) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
PubChem CID11858496
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
SMILESC[C@H](C=O)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4/c1-7(6-12)10(13)8-2-4-9(5-3-8)11(14)15/h2-7,10,13H,1H3/t7-,10-/m1/s1
InChIKeyNQNZORYCBFJFRB-GMSGAONNSA-N
XLogP1.46
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.46
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

(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707
(1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 101391114
bis(4-nitrophenyl)methanol
CID 12768612
(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102413236
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
(3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal
CID 129365130
(E,4R,5R)-5-hydroxy-4-methyl-1,5-bis(4-nitrophenyl)pent-1-en-3-one
CID 101426539
(1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol
CID 135038738
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal?
The IUPAC name of (2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal (CID 11858496) is (2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal?
The canonical SMILES for (2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal is C[C@H](C=O)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal?
The InChIKey is NQNZORYCBFJFRB-GMSGAONNSA-N. The full InChI is InChI=1S/C10H11NO4/c1-7(6-12)10(13)8-2-4-9(5-3-8)11(14)15/h2-7,10,13H,1H3/t7-,10-/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal?
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal has a molecular weight of 209.20 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal is sourced from PubChem (CID 11858496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).