(1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diol

C16H16N2O6 — CID 59617000

IUPAC(1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diol
SMILESO=[N+]([O-])c1ccc([C@H](O)CC[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O6/c19-15(11-1-5-13(6-2-11)17(21)22)9-10-16(20)12-3-7-14(8-4-12)18(23)24/h1-8,15-16,19-20H,9-10H2/t15-,16-/m1/s1
InChIKeyUWHDPSHAHWBHHT-HZPDHXFCSA-N
MW332.31 g/mol
LogP3.05
Rot. Bonds7

About (1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diol

(1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diol (PubChem CID 59617000) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is (1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diol.

Molecular Properties

Compound Name(1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diol
PubChem CID59617000
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name(1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diol
SMILESO=[N+]([O-])c1ccc([C@H](O)CC[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O6/c19-15(11-1-5-13(6-2-11)17(21)22)9-10-16(20)12-3-7-14(8-4-12)18(23)24/h1-8,15-16,19-20H,9-10H2/t15-,16-/m1/s1
InChIKeyUWHDPSHAHWBHHT-HZPDHXFCSA-N
XLogP3.05
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diol?
The IUPAC name of (1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diol (CID 59617000) is (1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diol.
What is the SMILES notation for (1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diol?
The canonical SMILES for (1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diol is O=[N+]([O-])c1ccc([C@H](O)CC[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diol?
The InChIKey is UWHDPSHAHWBHHT-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H16N2O6/c19-15(11-1-5-13(6-2-11)17(21)22)9-10-16(20)12-3-7-14(8-4-12)18(23)24/h1-8,15-16,19-20H,9-10H2/t15-,16-/m1/s1.
What are the key properties of (1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diol?
(1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diol has a molecular weight of 332.31 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diol is sourced from PubChem (CID 59617000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).