1-(5-chloro-2-nitrophenyl)-3-propylazetidin-3-ol

C12H15ClN2O3 — CID 113316455

IUPAC1-(5-chloro-2-nitrophenyl)-3-propylazetidin-3-ol
SMILESCCCC1(O)CN(c2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H15ClN2O3/c1-2-5-12(16)7-14(8-12)11-6-9(13)3-4-10(11)15(17)18/h3-4,6,16H,2,5,7-8H2,1H3
InChIKeyVQDHQZUUHKBSRX-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.60
Rot. Bonds4

About 1-(5-chloro-2-nitrophenyl)-3-propylazetidin-3-ol

1-(5-chloro-2-nitrophenyl)-3-propylazetidin-3-ol (PubChem CID 113316455) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-3-propylazetidin-3-ol.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)-3-propylazetidin-3-ol
PubChem CID113316455
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name1-(5-chloro-2-nitrophenyl)-3-propylazetidin-3-ol
SMILESCCCC1(O)CN(c2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H15ClN2O3/c1-2-5-12(16)7-14(8-12)11-6-9(13)3-4-10(11)15(17)18/h3-4,6,16H,2,5,7-8H2,1H3
InChIKeyVQDHQZUUHKBSRX-UHFFFAOYSA-N
XLogP2.60
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.60
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'}

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Related Compounds

5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile
CID 115500624
1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone
CID 90327098
3-(3-ethyl-3-hydroxyazetidin-1-yl)-N,N-dimethyl-4-nitrobenzamide
CID 82990933
1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147472
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-propylazetidin-3-ol
CID 80742602
1-(5-chloro-2-nitrophenyl)-4-methylpyrrolidin-3-amine
CID 103577570
1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol
CID 113459385
5-(5-chloro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115471898
1-(5-chloro-2-nitrophenyl)piperidine-4-carboxamide
CID 3890485
1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113315902
1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 65341905
1-(5-fluoro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147525

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)-3-propylazetidin-3-ol?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)-3-propylazetidin-3-ol (CID 113316455) is 1-(5-chloro-2-nitrophenyl)-3-propylazetidin-3-ol.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-3-propylazetidin-3-ol?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-3-propylazetidin-3-ol is CCCC1(O)CN(c2cc(Cl)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-3-propylazetidin-3-ol?
The InChIKey is VQDHQZUUHKBSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-2-5-12(16)7-14(8-12)11-6-9(13)3-4-10(11)15(17)18/h3-4,6,16H,2,5,7-8H2,1H3.
What are the key properties of 1-(5-chloro-2-nitrophenyl)-3-propylazetidin-3-ol?
1-(5-chloro-2-nitrophenyl)-3-propylazetidin-3-ol has a molecular weight of 270.72 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)-3-propylazetidin-3-ol is sourced from PubChem (CID 113316455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).