1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol

C11H13ClN2O3 — CID 113459385

IUPAC1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol
SMILESCCC1(O)CN(c2cccc(Cl)c2[N+](=O)[O-])C1
InChIInChI=1S/C11H13ClN2O3/c1-2-11(15)6-13(7-11)9-5-3-4-8(12)10(9)14(16)17/h3-5,15H,2,6-7H2,1H3
InChIKeyZZHNYLCTPPWZFN-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.21
Rot. Bonds3

About 1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol

1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol (PubChem CID 113459385) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol.

Molecular Properties

Compound Name1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol
PubChem CID113459385
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol
SMILESCCC1(O)CN(c2cccc(Cl)c2[N+](=O)[O-])C1
InChIInChI=1S/C11H13ClN2O3/c1-2-11(15)6-13(7-11)9-5-3-4-8(12)10(9)14(16)17/h3-5,15H,2,6-7H2,1H3
InChIKeyZZHNYLCTPPWZFN-UHFFFAOYSA-N
XLogP2.21
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.21
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 1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-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

1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 104835172
1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-4-carboxylic acid
CID 104835169
1-(3-chloro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 104835170
2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol
CID 104838811
4-(3-chloro-2-nitrophenyl)-1,4-thiazinane 1-oxide
CID 104838904
1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine
CID 104839007
1-(3-chloro-2-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 104838828
2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol
CID 104839124
[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 104839141
2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 114799159
1-(3-chloro-2-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 104839441
3-ethyl-1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-ol
CID 106750079

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol?
The IUPAC name of 1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol (CID 113459385) is 1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol.
What is the SMILES notation for 1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol?
The canonical SMILES for 1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol is CCC1(O)CN(c2cccc(Cl)c2[N+](=O)[O-])C1.
What is the InChIKey of 1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol?
The InChIKey is ZZHNYLCTPPWZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-2-11(15)6-13(7-11)9-5-3-4-8(12)10(9)14(16)17/h3-5,15H,2,6-7H2,1H3.
What are the key properties of 1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol?
1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol has a molecular weight of 256.69 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol is sourced from PubChem (CID 113459385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).