(3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one

C11H12BrNO4 — CID 23244226

IUPAC(3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one
SMILESCC(=O)[C@H](CBr)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12BrNO4/c1-7(14)10(6-12)11(15)8-2-4-9(5-3-8)13(16)17/h2-5,10-11,15H,6H2,1H3/t10-,11+/m0/s1
InChIKeyCRRPRTMXZPCGMC-WDEREUQCSA-N
MW302.12 g/mol
LogP2.23
Rot. Bonds5

About (3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one

(3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one (PubChem CID 23244226) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is (3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one.

Molecular Properties

Compound Name(3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one
PubChem CID23244226
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name(3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one
SMILESCC(=O)[C@H](CBr)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12BrNO4/c1-7(14)10(6-12)11(15)8-2-4-9(5-3-8)13(16)17/h2-5,10-11,15H,6H2,1H3/t10-,11+/m0/s1
InChIKeyCRRPRTMXZPCGMC-WDEREUQCSA-N
XLogP2.23
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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
4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one
CID 101264509
(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102413236
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
1-chloro-1-(4-nitrophenyl)propan-2-one
CID 13381943
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
2,3-dihydroxy-3-(4-nitrophenyl)propanamide
CID 171868264
(3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one
CID 102383826
[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium
CID 15564385
bis(4-nitrophenyl)methanol
CID 12768612
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one?
The IUPAC name of (3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one (CID 23244226) is (3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one.
What is the SMILES notation for (3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one?
The canonical SMILES for (3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one is CC(=O)[C@H](CBr)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one?
The InChIKey is CRRPRTMXZPCGMC-WDEREUQCSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-7(14)10(6-12)11(15)8-2-4-9(5-3-8)13(16)17/h2-5,10-11,15H,6H2,1H3/t10-,11+/m0/s1.
What are the key properties of (3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one?
(3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one has a molecular weight of 302.12 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one is sourced from PubChem (CID 23244226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).