cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol

C13H17NO3 — CID 22878261

IUPACcis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc(C[C@@H]2CCCC[C@H]2O)cc1
InChIInChI=1S/C13H17NO3/c15-13-4-2-1-3-11(13)9-10-5-7-12(8-6-10)14(16)17/h5-8,11,13,15H,1-4,9H2/t11-,13+/m0/s1
InChIKeyIUFQHOPFXRTVQZ-WCQYABFASA-N
MW235.28 g/mol
LogP2.69
Rot. Bonds3

About cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol

cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol (PubChem CID 22878261) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol
PubChem CID22878261
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namecis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc(C[C@@H]2CCCC[C@H]2O)cc1
InChIInChI=1S/C13H17NO3/c15-13-4-2-1-3-11(13)9-10-5-7-12(8-6-10)14(16)17/h5-8,11,13,15H,1-4,9H2/t11-,13+/m0/s1
InChIKeyIUFQHOPFXRTVQZ-WCQYABFASA-N
XLogP2.69
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.69
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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Related Compounds

1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene
CID 63471047
1-[(2-chlorocyclohexyl)methyl]-4-nitrobenzene
CID 55207732
1-chloro-2-[(4-nitrophenyl)methyl]cycloheptane
CID 63459674
2-[(3-methoxy-5-nitrophenyl)methyl]cyclopentan-1-ol
CID 81165740
N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide
CID 104922450
1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene
CID 54399752
2-[2-(4-nitrophenyl)ethylamino]cyclohexan-1-ol
CID 61220239
2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol
CID 64927648
(2S)-2-[(4-nitrophenyl)methyl]azetidine
CID 118903404
(2S)-2-[(4-nitrophenyl)methyl]aziridine
CID 89033647
3-[(4-nitrophenyl)methyl]-azacyclotridecane
CID 57083773
cycloheptyl-[(4-nitrophenyl)methyl]azanium
CID 4743395

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol?
The IUPAC name of cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol (CID 22878261) is cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol is O=[N+]([O-])c1ccc(C[C@@H]2CCCC[C@H]2O)cc1.
What is the InChIKey of cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol?
The InChIKey is IUFQHOPFXRTVQZ-WCQYABFASA-N. The full InChI is InChI=1S/C13H17NO3/c15-13-4-2-1-3-11(13)9-10-5-7-12(8-6-10)14(16)17/h5-8,11,13,15H,1-4,9H2/t11-,13+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol?
cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol has a molecular weight of 235.28 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol is sourced from PubChem (CID 22878261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).