1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone

C17H18N2O5 — CID 4026558

IUPAC1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)C1C(c2cccc([N+](=O)[O-])c2)c2c(noc2C)CC1(C)O
InChIInChI=1S/C17H18N2O5/c1-9(20)16-15(11-5-4-6-12(7-11)19(22)23)14-10(2)24-18-13(14)8-17(16,3)21/h4-7,15-16,21H,8H2,1-3H3
InChIKeyQFIOBYZYLDTUAR-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.54
Rot. Bonds3

About 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone

1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (PubChem CID 4026558) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
PubChem CID4026558
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)C1C(c2cccc([N+](=O)[O-])c2)c2c(noc2C)CC1(C)O
InChIInChI=1S/C17H18N2O5/c1-9(20)16-15(11-5-4-6-12(7-11)19(22)23)14-10(2)24-18-13(14)8-17(16,3)21/h4-7,15-16,21H,8H2,1-3H3
InChIKeyQFIOBYZYLDTUAR-UHFFFAOYSA-N
XLogP2.54
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone with MolForge

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Related Compounds

1-(6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl)ethanone
CID 3727325
1-[4-(4-Chloro-phenyl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-benzo[c]isoxazol-5-yl]-ethanone
CID 3336273
1-[4-(4-Fluoro-phenyl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-benzo[c]isoxazol-5-yl]-ethanone
CID 3734537
1-[6-Hydroxy-4-(4-methoxy-phenyl)-3,6-dimethyl-4,5,6,7-tetrahydro-benzo[c]isoxazol-5-yl]-ethanone
CID 4315384
1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 3732039
1-[6-Hydroxy-3,6-dimethyl-4-(4-nitro-phenyl)-4,5,6,7-tetrahydro-benzo[c]isoxazol-5-yl]-ethanone
CID 4859612
1-[4-(4-Bromophenyl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl]ethanone
CID 3511228
1-[4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 42647419
3,6-Dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-6-ol
CID 91735961
1-{6-Hydroxy-3,6-dimethyl-4-[4-(propan-2-yl)phenyl]-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl}ethanone
CID 3472037
1-[4-(2-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 5346849
rac-1-(6-Hydroxy-3,6-dimethyl-4-phenyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl)ethanone
CID 7102324

Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (CID 4026558) is 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is CC(=O)C1C(c2cccc([N+](=O)[O-])c2)c2c(noc2C)CC1(C)O.
What is the InChIKey of 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The InChIKey is QFIOBYZYLDTUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-9(20)16-15(11-5-4-6-12(7-11)19(22)23)14-10(2)24-18-13(14)8-17(16,3)21/h4-7,15-16,21H,8H2,1-3H3.
What are the key properties of 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone has a molecular weight of 330.34 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 4026558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).