(1R,4R)-1,4-Bis(4-nitrophenyl)butane-1,4-diol, 97%
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Basic information
- CAS
1258226-78-6- Standard SMILES
O=[N+]([O-])c1ccc([C@H](O)CC[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1- InChIKey
UWHDPSHAHWBHHT-HZPDHXFCSA-N- Molecular formula
- C16H16N2O6
- Average molar mass
- 332.31 g/mol
Names & identifiers
- Preferred name
- (1R,4R)-1,4-Bis(4-nitrophenyl)butane-1,4-diol, 97%
- IUPAC
- (1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diol
- English name
- (1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diol
- Molecular formula
- C16H16N2O6
- Molecular weight
- 332.31
Names & synonyms
SCHEMBL240466UWHDPSHAHWBHHT-HZPDHXFCSA-NAC-28944(1R,4R)-1,4-Bis(4-nitrophenyl)butane-1,4-diol, 97%(1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diol1,4-Butanediol, 1,4-bis(4-nitrophenyl)-, (1R,4R)-
Database identifiers
- CAS
1258226-78-6
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 379
Physicochemical properties
- InChI
- 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
- InChIKey
- UWHDPSHAHWBHHT-HZPDHXFCSA-N
- SMILES
- [C@@H](C1=CC=C([N+]([O-])=O)C=C1)(O)CC[C@H](C1=CC=C([N+]([O-])=O)C=C1)O
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
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Compound notes
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