3-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one

C22H21N3O7 — CID 47023121

IUPAC3-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)CC1
InChIInChI=1S/C22H21N3O7/c26-21(15-1-3-19-20(11-15)31-10-9-30-19)14-5-7-23(8-6-14)13-24-17-12-16(25(28)29)2-4-18(17)32-22(24)27/h1-4,11-12,14H,5-10,13H2
InChIKeyMLGXIHFBXLBXHE-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.83
Rot. Bonds5

About 3-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one

3-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one (PubChem CID 47023121) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is 3-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one
PubChem CID47023121
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Name3-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)CC1
InChIInChI=1S/C22H21N3O7/c26-21(15-1-3-19-20(11-15)31-10-9-30-19)14-5-7-23(8-6-14)13-24-17-12-16(25(28)29)2-4-18(17)32-22(24)27/h1-4,11-12,14H,5-10,13H2
InChIKeyMLGXIHFBXLBXHE-UHFFFAOYSA-N
XLogP2.83
TPSA117.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one (CID 47023121) is 3-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one is O=C(c1ccc2c(c1)OCCO2)C1CCN(Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)CC1.
What is the InChIKey of 3-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one?
The InChIKey is MLGXIHFBXLBXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7/c26-21(15-1-3-19-20(11-15)31-10-9-30-19)14-5-7-23(8-6-14)13-24-17-12-16(25(28)29)2-4-18(17)32-22(24)27/h1-4,11-12,14H,5-10,13H2.
What are the key properties of 3-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one?
3-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one has a molecular weight of 439.42 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 47023121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).