(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol

C10H13NO4 — CID 54753607

IUPAC(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
SMILESC[C@H](O)C[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO4/c1-7(12)6-10(13)8-2-4-9(5-3-8)11(14)15/h2-5,7,10,12-13H,6H2,1H3/t7-,10+/m0/s1
InChIKeyYANYHLFQQYCCPL-OIBJUYFYSA-N
MW211.22 g/mol
LogP1.40
Rot. Bonds4

About (1R,3S)-1-(4-nitrophenyl)butane-1,3-diol

(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol (PubChem CID 54753607) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (1R,3S)-1-(4-nitrophenyl)butane-1,3-diol.

Molecular Properties

Compound Name(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
PubChem CID54753607
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
SMILESC[C@H](O)C[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO4/c1-7(12)6-10(13)8-2-4-9(5-3-8)11(14)15/h2-5,7,10,12-13H,6H2,1H3/t7-,10+/m0/s1
InChIKeyYANYHLFQQYCCPL-OIBJUYFYSA-N
XLogP1.40
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium
CID 6918909
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol
CID 129378741
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol
CID 81344643
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001
3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 11735665
bis(4-nitrophenyl)methanol
CID 12768612
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one
CID 11402179

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(4-nitrophenyl)butane-1,3-diol?
The IUPAC name of (1R,3S)-1-(4-nitrophenyl)butane-1,3-diol (CID 54753607) is (1R,3S)-1-(4-nitrophenyl)butane-1,3-diol.
What is the SMILES notation for (1R,3S)-1-(4-nitrophenyl)butane-1,3-diol?
The canonical SMILES for (1R,3S)-1-(4-nitrophenyl)butane-1,3-diol is C[C@H](O)C[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R,3S)-1-(4-nitrophenyl)butane-1,3-diol?
The InChIKey is YANYHLFQQYCCPL-OIBJUYFYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-7(12)6-10(13)8-2-4-9(5-3-8)11(14)15/h2-5,7,10,12-13H,6H2,1H3/t7-,10+/m0/s1.
What are the key properties of (1R,3S)-1-(4-nitrophenyl)butane-1,3-diol?
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol has a molecular weight of 211.22 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(4-nitrophenyl)butane-1,3-diol is sourced from PubChem (CID 54753607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).