2-[4-[5-(3-nitrophenyl)tetrazol-1-yl]phenyl]-1,3-benzoxazole

C20H12N6O3 — CID 135391820

IUPAC2-[4-[5-(3-nitrophenyl)tetrazol-1-yl]phenyl]-1,3-benzoxazole
SMILESO=[N+]([O-])c1cccc(-c2nnnn2-c2ccc(-c3nc4ccccc4o3)cc2)c1
InChIInChI=1S/C20H12N6O3/c27-26(28)16-5-3-4-14(12-16)19-22-23-24-25(19)15-10-8-13(9-11-15)20-21-17-6-1-2-7-18(17)29-20/h1-12H
InChIKeyLVIMPGIYBXSJAZ-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.05
Rot. Bonds4

About 2-[4-[5-(3-nitrophenyl)tetrazol-1-yl]phenyl]-1,3-benzoxazole

2-[4-[5-(3-nitrophenyl)tetrazol-1-yl]phenyl]-1,3-benzoxazole (PubChem CID 135391820) has the molecular formula C20H12N6O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is 2-[4-[5-(3-nitrophenyl)tetrazol-1-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[5-(3-nitrophenyl)tetrazol-1-yl]phenyl]-1,3-benzoxazole
PubChem CID135391820
Molecular FormulaC20H12N6O3
Molecular Weight384.36 g/mol
Exact Mass384.10
IUPAC Name2-[4-[5-(3-nitrophenyl)tetrazol-1-yl]phenyl]-1,3-benzoxazole
SMILESO=[N+]([O-])c1cccc(-c2nnnn2-c2ccc(-c3nc4ccccc4o3)cc2)c1
InChIInChI=1S/C20H12N6O3/c27-26(28)16-5-3-4-14(12-16)19-22-23-24-25(19)15-10-8-13(9-11-15)20-21-17-6-1-2-7-18(17)29-20/h1-12H
InChIKeyLVIMPGIYBXSJAZ-UHFFFAOYSA-N
XLogP4.05
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3-nitrophenyl)tetrazol-1-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[5-(3-nitrophenyl)tetrazol-1-yl]phenyl]-1,3-benzoxazole (CID 135391820) is 2-[4-[5-(3-nitrophenyl)tetrazol-1-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[5-(3-nitrophenyl)tetrazol-1-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[5-(3-nitrophenyl)tetrazol-1-yl]phenyl]-1,3-benzoxazole is O=[N+]([O-])c1cccc(-c2nnnn2-c2ccc(-c3nc4ccccc4o3)cc2)c1.
What is the InChIKey of 2-[4-[5-(3-nitrophenyl)tetrazol-1-yl]phenyl]-1,3-benzoxazole?
The InChIKey is LVIMPGIYBXSJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N6O3/c27-26(28)16-5-3-4-14(12-16)19-22-23-24-25(19)15-10-8-13(9-11-15)20-21-17-6-1-2-7-18(17)29-20/h1-12H.
What are the key properties of 2-[4-[5-(3-nitrophenyl)tetrazol-1-yl]phenyl]-1,3-benzoxazole?
2-[4-[5-(3-nitrophenyl)tetrazol-1-yl]phenyl]-1,3-benzoxazole has a molecular weight of 384.36 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3-nitrophenyl)tetrazol-1-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 135391820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).