(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one

C10H11NO5 — CID 102374268

IUPAC(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one
SMILESO=C(CO)C[C@@H](O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO5/c12-6-9(13)5-10(14)7-2-1-3-8(4-7)11(15)16/h1-4,10,12,14H,5-6H2/t10-/m1/s1
InChIKeyGJYCXCMSLAAOCX-SNVBAGLBSA-N
MW225.20 g/mol
LogP0.58
Rot. Bonds5

About (4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one

(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one (PubChem CID 102374268) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is (4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one.

Molecular Properties

Compound Name(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one
PubChem CID102374268
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one
SMILESO=C(CO)C[C@@H](O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO5/c12-6-9(13)5-10(14)7-2-1-3-8(4-7)11(15)16/h1-4,10,12,14H,5-6H2/t10-/m1/s1
InChIKeyGJYCXCMSLAAOCX-SNVBAGLBSA-N
XLogP0.58
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098
2-(ethylamino)-1-(3-nitrophenyl)ethanol
CID 44719347
(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propan-1-ol
CID 125489284
3-amino-3-(3-nitrophenyl)propanamide
CID 18949390
(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate
CID 6924446
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019
[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium
CID 7334170
1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide
CID 34364427
methyl 4-hydroxy-4-(3-nitrophenyl)butanoate
CID 54942556
(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
CID 2900200

Frequently Asked Questions

What is the IUPAC name of (4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one?
The IUPAC name of (4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one (CID 102374268) is (4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one.
What is the SMILES notation for (4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one?
The canonical SMILES for (4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one is O=C(CO)C[C@@H](O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one?
The InChIKey is GJYCXCMSLAAOCX-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H11NO5/c12-6-9(13)5-10(14)7-2-1-3-8(4-7)11(15)16/h1-4,10,12,14H,5-6H2/t10-/m1/s1.
What are the key properties of (4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one?
(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one has a molecular weight of 225.20 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one is sourced from PubChem (CID 102374268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).