4-chloro-3-nitro-5-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]benzamide

C15H18ClN3O5 — CID 176944433

IUPAC4-chloro-3-nitro-5-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]benzamide
SMILESNC(=O)c1cc(OCCCN2C[C@H]3C[C@@H]2CO3)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18ClN3O5/c16-14-12(19(21)22)4-9(15(17)20)5-13(14)23-3-1-2-18-7-11-6-10(18)8-24-11/h4-5,10-11H,1-3,6-8H2,(H2,17,20)/t10-,11-/m1/s1
InChIKeyPECVTZVPQOIHFC-GHMZBOCLSA-N
MW355.78 g/mol
LogP1.59
Rot. Bonds7

About 4-chloro-3-nitro-5-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]benzamide

4-chloro-3-nitro-5-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]benzamide (PubChem CID 176944433) has the molecular formula C15H18ClN3O5 and a molecular weight of 355.78 g/mol. Its IUPAC name is 4-chloro-3-nitro-5-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-5-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]benzamide
PubChem CID176944433
Molecular FormulaC15H18ClN3O5
Molecular Weight355.78 g/mol
Exact Mass355.09
IUPAC Name4-chloro-3-nitro-5-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]benzamide
SMILESNC(=O)c1cc(OCCCN2C[C@H]3C[C@@H]2CO3)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18ClN3O5/c16-14-12(19(21)22)4-9(15(17)20)5-13(14)23-3-1-2-18-7-11-6-10(18)8-24-11/h4-5,10-11H,1-3,6-8H2,(H2,17,20)/t10-,11-/m1/s1
InChIKeyPECVTZVPQOIHFC-GHMZBOCLSA-N
XLogP1.59
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-5-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]benzamide?
The IUPAC name of 4-chloro-3-nitro-5-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]benzamide (CID 176944433) is 4-chloro-3-nitro-5-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]benzamide.
What is the SMILES notation for 4-chloro-3-nitro-5-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]benzamide?
The canonical SMILES for 4-chloro-3-nitro-5-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]benzamide is NC(=O)c1cc(OCCCN2C[C@H]3C[C@@H]2CO3)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-5-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]benzamide?
The InChIKey is PECVTZVPQOIHFC-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H18ClN3O5/c16-14-12(19(21)22)4-9(15(17)20)5-13(14)23-3-1-2-18-7-11-6-10(18)8-24-11/h4-5,10-11H,1-3,6-8H2,(H2,17,20)/t10-,11-/m1/s1.
What are the key properties of 4-chloro-3-nitro-5-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]benzamide?
4-chloro-3-nitro-5-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]benzamide has a molecular weight of 355.78 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-5-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]benzamide is sourced from PubChem (CID 176944433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).