cis-(1R,3S)-2-nitrocyclohexane-1,3-diol

C6H11NO4 — CID 12807956

IUPACcis-(1R,3S)-2-nitrocyclohexane-1,3-diol
SMILESO=[N+]([O-])C1[C@H](O)CCC[C@@H]1O
InChIInChI=1S/C6H11NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h4-6,8-9H,1-3H2/t4-,5+,6?
InChIKeyMOARHLBZNDZIFZ-XEAPYIEGSA-N
MW161.16 g/mol
LogP-0.46
Rot. Bonds1

About cis-(1R,3S)-2-nitrocyclohexane-1,3-diol

cis-(1R,3S)-2-nitrocyclohexane-1,3-diol (PubChem CID 12807956) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is cis-(1R,3S)-2-nitrocyclohexane-1,3-diol.

Molecular Properties

Compound Namecis-(1R,3S)-2-nitrocyclohexane-1,3-diol
PubChem CID12807956
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Namecis-(1R,3S)-2-nitrocyclohexane-1,3-diol
SMILESO=[N+]([O-])C1[C@H](O)CCC[C@@H]1O
InChIInChI=1S/C6H11NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h4-6,8-9H,1-3H2/t4-,5+,6?
InChIKeyMOARHLBZNDZIFZ-XEAPYIEGSA-N
XLogP-0.46
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-0.46
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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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2-nitrocyclohexane-1,3-diol?
The IUPAC name of cis-(1R,3S)-2-nitrocyclohexane-1,3-diol (CID 12807956) is cis-(1R,3S)-2-nitrocyclohexane-1,3-diol.
What is the SMILES notation for cis-(1R,3S)-2-nitrocyclohexane-1,3-diol?
The canonical SMILES for cis-(1R,3S)-2-nitrocyclohexane-1,3-diol is O=[N+]([O-])C1[C@H](O)CCC[C@@H]1O.
What is the InChIKey of cis-(1R,3S)-2-nitrocyclohexane-1,3-diol?
The InChIKey is MOARHLBZNDZIFZ-XEAPYIEGSA-N. The full InChI is InChI=1S/C6H11NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h4-6,8-9H,1-3H2/t4-,5+,6?.
What are the key properties of cis-(1R,3S)-2-nitrocyclohexane-1,3-diol?
cis-(1R,3S)-2-nitrocyclohexane-1,3-diol has a molecular weight of 161.16 g/mol, XLogP of -0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2-nitrocyclohexane-1,3-diol is sourced from PubChem (CID 12807956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).