trans-(1S,2S)-2-(2,4-dimethyl-6-nitrophenoxy)cyclopentan-1-ol

C13H17NO4 — CID 102735489

IUPACtrans-(1S,2S)-2-(2,4-dimethyl-6-nitrophenoxy)cyclopentan-1-ol
SMILESCc1cc(C)c(O[C@H]2CCC[C@@H]2O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17NO4/c1-8-6-9(2)13(10(7-8)14(16)17)18-12-5-3-4-11(12)15/h6-7,11-12,15H,3-5H2,1-2H3/t11-,12-/m0/s1
InChIKeyGOYWKOGLRGDFCD-RYUDHWBXSA-N
MW251.28 g/mol
LogP2.50
Rot. Bonds3

About trans-(1S,2S)-2-(2,4-dimethyl-6-nitrophenoxy)cyclopentan-1-ol

trans-(1S,2S)-2-(2,4-dimethyl-6-nitrophenoxy)cyclopentan-1-ol (PubChem CID 102735489) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2,4-dimethyl-6-nitrophenoxy)cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(2,4-dimethyl-6-nitrophenoxy)cyclopentan-1-ol
PubChem CID102735489
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nametrans-(1S,2S)-2-(2,4-dimethyl-6-nitrophenoxy)cyclopentan-1-ol
SMILESCc1cc(C)c(O[C@H]2CCC[C@@H]2O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17NO4/c1-8-6-9(2)13(10(7-8)14(16)17)18-12-5-3-4-11(12)15/h6-7,11-12,15H,3-5H2,1-2H3/t11-,12-/m0/s1
InChIKeyGOYWKOGLRGDFCD-RYUDHWBXSA-N
XLogP2.50
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
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'}

Analyze trans-(1S,2S)-2-(2,4-dimethyl-6-nitrophenoxy)cyclopentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol
CID 79843253
trans-(1S,2S)-2-(2,4-dimethyl-5-nitrophenoxy)cyclopentan-1-ol
CID 114088176
2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]cyclopentan-1-ol
CID 116542183
3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943628
2-(2-fluoro-5-methyl-4-nitrophenoxy)cyclohexan-1-ol
CID 114417732
3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one
CID 107942329
2-(4,5-dichloro-2-nitrophenoxy)cyclopentan-1-ol
CID 107501246
2-(4-methoxy-3-nitrophenoxy)cyclopentan-1-ol
CID 103202112
2-(4-methoxy-2-nitrophenoxy)cyclopentan-1-ol
CID 60879534
4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile
CID 102735480
2-(4-nitronaphthalen-1-yl)oxycyclopentan-1-ol
CID 63690282
2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
CID 66344524

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2,4-dimethyl-6-nitrophenoxy)cyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-2-(2,4-dimethyl-6-nitrophenoxy)cyclopentan-1-ol (CID 102735489) is trans-(1S,2S)-2-(2,4-dimethyl-6-nitrophenoxy)cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-(2,4-dimethyl-6-nitrophenoxy)cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-(2,4-dimethyl-6-nitrophenoxy)cyclopentan-1-ol is Cc1cc(C)c(O[C@H]2CCC[C@@H]2O)c([N+](=O)[O-])c1.
What is the InChIKey of trans-(1S,2S)-2-(2,4-dimethyl-6-nitrophenoxy)cyclopentan-1-ol?
The InChIKey is GOYWKOGLRGDFCD-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-6-9(2)13(10(7-8)14(16)17)18-12-5-3-4-11(12)15/h6-7,11-12,15H,3-5H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(2,4-dimethyl-6-nitrophenoxy)cyclopentan-1-ol?
trans-(1S,2S)-2-(2,4-dimethyl-6-nitrophenoxy)cyclopentan-1-ol has a molecular weight of 251.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(2,4-dimethyl-6-nitrophenoxy)cyclopentan-1-ol is sourced from PubChem (CID 102735489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).