(3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal

C11H13NO4 — CID 129365130

IUPAC(3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal
SMILESCC(C)(C=O)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4/c1-11(2,7-13)10(14)8-3-5-9(6-4-8)12(15)16/h3-7,10,14H,1-2H3/t10-/m1/s1
InChIKeyAOCAEYZCTXSODB-SNVBAGLBSA-N
MW223.23 g/mol
LogP1.85
Rot. Bonds4

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

(3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal (PubChem CID 129365130) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal.

Molecular Properties

Compound Name(3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal
PubChem CID129365130
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal
SMILESCC(C)(C=O)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4/c1-11(2,7-13)10(14)8-3-5-9(6-4-8)12(15)16/h3-7,10,14H,1-2H3/t10-/m1/s1
InChIKeyAOCAEYZCTXSODB-SNVBAGLBSA-N
XLogP1.85
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.85
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

2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol
CID 14941347
2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol
CID 91158268
bis(4-nitrophenyl)methanol
CID 12768612
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496
(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid
CID 177432789
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001
dimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate
CID 11372009
(2R)-N-tert-butyl-2-(4-nitrophenyl)propanamide
CID 966380
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
(1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol
CID 11277878
3-(4-nitrophenyl)-1-phenylbutane-1,3-diol
CID 70228127

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal?
The IUPAC name of (3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal (CID 129365130) is (3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal.
What is the SMILES notation for (3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal?
The canonical SMILES for (3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal is CC(C)(C=O)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal?
The InChIKey is AOCAEYZCTXSODB-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H13NO4/c1-11(2,7-13)10(14)8-3-5-9(6-4-8)12(15)16/h3-7,10,14H,1-2H3/t10-/m1/s1.
What are the key properties of (3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal?
(3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal has a molecular weight of 223.23 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal is sourced from PubChem (CID 129365130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).