(2R,3R)-1-nitro-3-phenylbutan-2-ol

C10H13NO3 — CID 102161516

IUPAC(2R,3R)-1-nitro-3-phenylbutan-2-ol
SMILESC[C@H](c1ccccc1)[C@@H](O)C[N+](=O)[O-]
InChIInChI=1S/C10H13NO3/c1-8(10(12)7-11(13)14)9-5-3-2-4-6-9/h2-6,8,10,12H,7H2,1H3/t8-,10+/m1/s1
InChIKeyKHUZFEHCQAZADW-SCZZXKLOSA-N
MW195.22 g/mol
LogP1.43
Rot. Bonds4

About (2R,3R)-1-nitro-3-phenylbutan-2-ol

(2R,3R)-1-nitro-3-phenylbutan-2-ol (PubChem CID 102161516) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (2R,3R)-1-nitro-3-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3R)-1-nitro-3-phenylbutan-2-ol
PubChem CID102161516
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(2R,3R)-1-nitro-3-phenylbutan-2-ol
SMILESC[C@H](c1ccccc1)[C@@H](O)C[N+](=O)[O-]
InChIInChI=1S/C10H13NO3/c1-8(10(12)7-11(13)14)9-5-3-2-4-6-9/h2-6,8,10,12H,7H2,1H3/t8-,10+/m1/s1
InChIKeyKHUZFEHCQAZADW-SCZZXKLOSA-N
XLogP1.43
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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CID 121216644
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(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
nitric acid;1-phenylethanol
CID 67855225
(1S,2S)-1-nitro-2-phenylethane-1,2-diol
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CID 174698323
tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate
CID 57083183
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326
(2S,3R)-4-nitro-2,3-diphenyl-1-trimethylsilylbutan-1-one
CID 71546472
(2R,3S)-2-phenylhex-5-en-3-ol
CID 12633863
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CID 71519985

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-nitro-3-phenylbutan-2-ol?
The IUPAC name of (2R,3R)-1-nitro-3-phenylbutan-2-ol (CID 102161516) is (2R,3R)-1-nitro-3-phenylbutan-2-ol.
What is the SMILES notation for (2R,3R)-1-nitro-3-phenylbutan-2-ol?
The canonical SMILES for (2R,3R)-1-nitro-3-phenylbutan-2-ol is C[C@H](c1ccccc1)[C@@H](O)C[N+](=O)[O-].
What is the InChIKey of (2R,3R)-1-nitro-3-phenylbutan-2-ol?
The InChIKey is KHUZFEHCQAZADW-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H13NO3/c1-8(10(12)7-11(13)14)9-5-3-2-4-6-9/h2-6,8,10,12H,7H2,1H3/t8-,10+/m1/s1.
What are the key properties of (2R,3R)-1-nitro-3-phenylbutan-2-ol?
(2R,3R)-1-nitro-3-phenylbutan-2-ol has a molecular weight of 195.22 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-nitro-3-phenylbutan-2-ol is sourced from PubChem (CID 102161516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).