N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

C21H13N3O5 — CID 1079474

IUPACN-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/c1cccc(-c3nc4ccccc4o3)c1)OCO2
InChIInChI=1S/C21H13N3O5/c25-24(26)17-10-20-19(27-12-28-20)9-14(17)11-22-15-5-3-4-13(8-15)21-23-16-6-1-2-7-18(16)29-21/h1-11H,12H2/b22-11+
InChIKeyHHHRIWANOMOCDM-SSDVNMTOSA-N
MW387.35 g/mol
LogP4.88
Rot. Bonds4

About N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (PubChem CID 1079474) has the molecular formula C21H13N3O5 and a molecular weight of 387.35 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
PubChem CID1079474
Molecular FormulaC21H13N3O5
Molecular Weight387.35 g/mol
Exact Mass387.09
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/c1cccc(-c3nc4ccccc4o3)c1)OCO2
InChIInChI=1S/C21H13N3O5/c25-24(26)17-10-20-19(27-12-28-20)9-14(17)11-22-15-5-3-4-13(8-15)21-23-16-6-1-2-7-18(16)29-21/h1-11H,12H2/b22-11+
InChIKeyHHHRIWANOMOCDM-SSDVNMTOSA-N
XLogP4.88
TPSA99.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (CID 1079474) is N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is O=[N+]([O-])c1cc2c(cc1/C=N/c1cccc(-c3nc4ccccc4o3)c1)OCO2.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The InChIKey is HHHRIWANOMOCDM-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H13N3O5/c25-24(26)17-10-20-19(27-12-28-20)9-14(17)11-22-15-5-3-4-13(8-15)21-23-16-6-1-2-7-18(16)29-21/h1-11H,12H2/b22-11+.
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine has a molecular weight of 387.35 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is sourced from PubChem (CID 1079474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).