2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one

C21H11N3O5 — CID 4036429

IUPAC2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C21H11N3O5/c25-21-17(11-16-15-4-2-1-3-12(15)7-10-18(16)28-21)20-23-22-19(29-20)13-5-8-14(9-6-13)24(26)27/h1-11H
InChIKeyDUWSOBJAJLYBNW-UHFFFAOYSA-N
MW385.34 g/mol
LogP4.57
Rot. Bonds3

About 2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one

2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one (PubChem CID 4036429) has the molecular formula C21H11N3O5 and a molecular weight of 385.34 g/mol. Its IUPAC name is 2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one
PubChem CID4036429
Molecular FormulaC21H11N3O5
Molecular Weight385.34 g/mol
Exact Mass385.07
IUPAC Name2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C21H11N3O5/c25-21-17(11-16-15-4-2-1-3-12(15)7-10-18(16)28-21)20-23-22-19(29-20)13-5-8-14(9-6-13)24(26)27/h1-11H
InChIKeyDUWSOBJAJLYBNW-UHFFFAOYSA-N
XLogP4.57
TPSA112.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one?
The IUPAC name of 2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one (CID 4036429) is 2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one is O=c1oc2ccc3ccccc3c2cc1-c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one?
The InChIKey is DUWSOBJAJLYBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N3O5/c25-21-17(11-16-15-4-2-1-3-12(15)7-10-18(16)28-21)20-23-22-19(29-20)13-5-8-14(9-6-13)24(26)27/h1-11H.
What are the key properties of 2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one?
2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one has a molecular weight of 385.34 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one is sourced from PubChem (CID 4036429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).