trans-(1R,3R)-3-(2-nitropropan-2-yl)cyclohexan-1-ol

C9H17NO3 — CID 69431106

IUPACtrans-(1R,3R)-3-(2-nitropropan-2-yl)cyclohexan-1-ol
SMILESCC(C)([C@@H]1CCC[C@@H](O)C1)[N+](=O)[O-]
InChIInChI=1S/C9H17NO3/c1-9(2,10(12)13)7-4-3-5-8(11)6-7/h7-8,11H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyWNGPHMOYADQVEJ-HTQZYQBOSA-N
MW187.24 g/mol
LogP1.59
Rot. Bonds2

About trans-(1R,3R)-3-(2-nitropropan-2-yl)cyclohexan-1-ol

trans-(1R,3R)-3-(2-nitropropan-2-yl)cyclohexan-1-ol (PubChem CID 69431106) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is trans-(1R,3R)-3-(2-nitropropan-2-yl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3R)-3-(2-nitropropan-2-yl)cyclohexan-1-ol
PubChem CID69431106
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nametrans-(1R,3R)-3-(2-nitropropan-2-yl)cyclohexan-1-ol
SMILESCC(C)([C@@H]1CCC[C@@H](O)C1)[N+](=O)[O-]
InChIInChI=1S/C9H17NO3/c1-9(2,10(12)13)7-4-3-5-8(11)6-7/h7-8,11H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyWNGPHMOYADQVEJ-HTQZYQBOSA-N
XLogP1.59
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 trans-(1R,3R)-3-(2-nitropropan-2-yl)cyclohexan-1-ol?
The IUPAC name of trans-(1R,3R)-3-(2-nitropropan-2-yl)cyclohexan-1-ol (CID 69431106) is trans-(1R,3R)-3-(2-nitropropan-2-yl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,3R)-3-(2-nitropropan-2-yl)cyclohexan-1-ol?
The canonical SMILES for trans-(1R,3R)-3-(2-nitropropan-2-yl)cyclohexan-1-ol is CC(C)([C@@H]1CCC[C@@H](O)C1)[N+](=O)[O-].
What is the InChIKey of trans-(1R,3R)-3-(2-nitropropan-2-yl)cyclohexan-1-ol?
The InChIKey is WNGPHMOYADQVEJ-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,10(12)13)7-4-3-5-8(11)6-7/h7-8,11H,3-6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of trans-(1R,3R)-3-(2-nitropropan-2-yl)cyclohexan-1-ol?
trans-(1R,3R)-3-(2-nitropropan-2-yl)cyclohexan-1-ol has a molecular weight of 187.24 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-(2-nitropropan-2-yl)cyclohexan-1-ol is sourced from PubChem (CID 69431106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).