trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol

C13H17NO5 — CID 102732545

IUPACtrans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol
SMILESCOc1ccc([N+](=O)[O-])cc1O[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C13H17NO5/c1-18-12-7-6-9(14(16)17)8-13(12)19-11-5-3-2-4-10(11)15/h6-8,10-11,15H,2-5H2,1H3/t10-,11-/m0/s1
InChIKeyFQSKLCHBAPXLIW-QWRGUYRKSA-N
MW267.28 g/mol
LogP2.29
Rot. Bonds4

About trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol

trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol (PubChem CID 102732545) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol
PubChem CID102732545
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Nametrans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol
SMILESCOc1ccc([N+](=O)[O-])cc1O[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C13H17NO5/c1-18-12-7-6-9(14(16)17)8-13(12)19-11-5-3-2-4-10(11)15/h6-8,10-11,15H,2-5H2,1H3/t10-,11-/m0/s1
InChIKeyFQSKLCHBAPXLIW-QWRGUYRKSA-N
XLogP2.29
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4-methoxy-3-nitrophenoxy)cyclopentan-1-ol
CID 103202112
trans-(1S,2S)-2-(2-methoxy-4-nitrophenoxy)-N,N-dimethylcyclobutan-1-amine
CID 176696572
2-(4-methoxy-2-nitrophenoxy)cyclopentan-1-ol
CID 60879534
2-cyclopentyloxy-1-methoxy-4-(4-nitrophenyl)benzene
CID 18778842
3-(2-hydroxycyclohexyl)oxy-4-methoxybenzaldehyde
CID 60883976
(2-methoxy-5-nitrophenyl) cyclobutanecarboxylate
CID 71904426
1-cyclopentyl-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 115648605
2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol
CID 60889351
N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-5-nitrobenzamide
CID 104927344
(2-methoxy-5-nitrophenyl) hydrogen sulfate
CID 91556301
2-(3-nitrophenoxy)cyclopentan-1-ol
CID 60878979
N-cyclohexyl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931962

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol (CID 102732545) is trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol is COc1ccc([N+](=O)[O-])cc1O[C@H]1CCCC[C@@H]1O.
What is the InChIKey of trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol?
The InChIKey is FQSKLCHBAPXLIW-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17NO5/c1-18-12-7-6-9(14(16)17)8-13(12)19-11-5-3-2-4-10(11)15/h6-8,10-11,15H,2-5H2,1H3/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol?
trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol has a molecular weight of 267.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol is sourced from PubChem (CID 102732545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).