2-[3-nitro-4-(oxan-4-ylmethyl)phenyl]-1,3-benzoxazole

C19H18N2O4 — CID 159730970

IUPAC2-[3-nitro-4-(oxan-4-ylmethyl)phenyl]-1,3-benzoxazole
SMILESO=[N+]([O-])c1cc(-c2nc3ccccc3o2)ccc1CC1CCOCC1
InChIInChI=1S/C19H18N2O4/c22-21(23)17-12-15(19-20-16-3-1-2-4-18(16)25-19)6-5-14(17)11-13-7-9-24-10-8-13/h1-6,12-13H,7-11H2
InChIKeyDQDLBKFEPILBIU-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.37
Rot. Bonds4

About 2-[3-nitro-4-(oxan-4-ylmethyl)phenyl]-1,3-benzoxazole

2-[3-nitro-4-(oxan-4-ylmethyl)phenyl]-1,3-benzoxazole (PubChem CID 159730970) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[3-nitro-4-(oxan-4-ylmethyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-nitro-4-(oxan-4-ylmethyl)phenyl]-1,3-benzoxazole
PubChem CID159730970
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name2-[3-nitro-4-(oxan-4-ylmethyl)phenyl]-1,3-benzoxazole
SMILESO=[N+]([O-])c1cc(-c2nc3ccccc3o2)ccc1CC1CCOCC1
InChIInChI=1S/C19H18N2O4/c22-21(23)17-12-15(19-20-16-3-1-2-4-18(16)25-19)6-5-14(17)11-13-7-9-24-10-8-13/h1-6,12-13H,7-11H2
InChIKeyDQDLBKFEPILBIU-UHFFFAOYSA-N
XLogP4.37
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.37
H-Bond Donors ≤ 50
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'}

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Related Compounds

5-(5-chloro-1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline
CID 158703549
5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline;2-[1-(oxan-4-yl)-2-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole
CID 158216841
4-(1,3-benzoxazol-2-yl)-2-nitro-N-(2-piperidin-1-ylethyl)aniline;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole
CID 157059328
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one
CID 745570
2-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]butan-1-ol;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole
CID 158660268
N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 1079474
N-(oxan-4-ylmethyl)-1,3-benzoxazol-2-amine
CID 62351549
2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole
CID 67498796
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 4020168
sodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole
CID 161193343
N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 23937936

Frequently Asked Questions

What is the IUPAC name of 2-[3-nitro-4-(oxan-4-ylmethyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-nitro-4-(oxan-4-ylmethyl)phenyl]-1,3-benzoxazole (CID 159730970) is 2-[3-nitro-4-(oxan-4-ylmethyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-nitro-4-(oxan-4-ylmethyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-nitro-4-(oxan-4-ylmethyl)phenyl]-1,3-benzoxazole is O=[N+]([O-])c1cc(-c2nc3ccccc3o2)ccc1CC1CCOCC1.
What is the InChIKey of 2-[3-nitro-4-(oxan-4-ylmethyl)phenyl]-1,3-benzoxazole?
The InChIKey is DQDLBKFEPILBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c22-21(23)17-12-15(19-20-16-3-1-2-4-18(16)25-19)6-5-14(17)11-13-7-9-24-10-8-13/h1-6,12-13H,7-11H2.
What are the key properties of 2-[3-nitro-4-(oxan-4-ylmethyl)phenyl]-1,3-benzoxazole?
2-[3-nitro-4-(oxan-4-ylmethyl)phenyl]-1,3-benzoxazole has a molecular weight of 338.36 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-nitro-4-(oxan-4-ylmethyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 159730970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).