3-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide

C18H17ClN2O5 — CID 2943750

IUPAC3-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C18H17ClN2O5/c19-16-10-13(21(23)24)6-7-17(16)26-14-4-1-3-12(9-14)18(22)20-11-15-5-2-8-25-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,20,22)
InChIKeyRTYNGGGOBWUWSY-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.95
Rot. Bonds6

About 3-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide

3-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 2943750) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is 3-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide
PubChem CID2943750
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name3-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C18H17ClN2O5/c19-16-10-13(21(23)24)6-7-17(16)26-14-4-1-3-12(9-14)18(22)20-11-15-5-2-8-25-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,20,22)
InChIKeyRTYNGGGOBWUWSY-UHFFFAOYSA-N
XLogP3.95
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.95
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'}

Analyze 3-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide (CID 2943750) is 3-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of 3-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is RTYNGGGOBWUWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c19-16-10-13(21(23)24)6-7-17(16)26-14-4-1-3-12(9-14)18(22)20-11-15-5-2-8-25-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,20,22).
What are the key properties of 3-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide?
3-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 376.80 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 2943750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).