1,1-bis(3-nitrophenyl)butane-1,4-diol

C16H16N2O6 — CID 87319607

IUPAC1,1-bis(3-nitrophenyl)butane-1,4-diol
SMILESO=[N+]([O-])c1cccc(C(O)(CCCO)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H16N2O6/c19-9-3-8-16(20,12-4-1-6-14(10-12)17(21)22)13-5-2-7-15(11-13)18(23)24/h1-2,4-7,10-11,19-20H,3,8-9H2
InChIKeySSAZIDZWBNCUMZ-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.51
Rot. Bonds7

About 1,1-bis(3-nitrophenyl)butane-1,4-diol

1,1-bis(3-nitrophenyl)butane-1,4-diol (PubChem CID 87319607) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 1,1-bis(3-nitrophenyl)butane-1,4-diol.

Molecular Properties

Compound Name1,1-bis(3-nitrophenyl)butane-1,4-diol
PubChem CID87319607
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name1,1-bis(3-nitrophenyl)butane-1,4-diol
SMILESO=[N+]([O-])c1cccc(C(O)(CCCO)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H16N2O6/c19-9-3-8-16(20,12-4-1-6-14(10-12)17(21)22)13-5-2-7-15(11-13)18(23)24/h1-2,4-7,10-11,19-20H,3,8-9H2
InChIKeySSAZIDZWBNCUMZ-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
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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Related Compounds

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2-methyl-2-(3-nitrophenyl)butanoyl chloride
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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3-nitrophenyl)butane-1,4-diol?
The IUPAC name of 1,1-bis(3-nitrophenyl)butane-1,4-diol (CID 87319607) is 1,1-bis(3-nitrophenyl)butane-1,4-diol.
What is the SMILES notation for 1,1-bis(3-nitrophenyl)butane-1,4-diol?
The canonical SMILES for 1,1-bis(3-nitrophenyl)butane-1,4-diol is O=[N+]([O-])c1cccc(C(O)(CCCO)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1,1-bis(3-nitrophenyl)butane-1,4-diol?
The InChIKey is SSAZIDZWBNCUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c19-9-3-8-16(20,12-4-1-6-14(10-12)17(21)22)13-5-2-7-15(11-13)18(23)24/h1-2,4-7,10-11,19-20H,3,8-9H2.
What are the key properties of 1,1-bis(3-nitrophenyl)butane-1,4-diol?
1,1-bis(3-nitrophenyl)butane-1,4-diol has a molecular weight of 332.31 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3-nitrophenyl)butane-1,4-diol is sourced from PubChem (CID 87319607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).