3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one

C18H17N3O6 — CID 99588923

IUPAC3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one
SMILESCN(CCCn1c(=O)oc2ccc([N+](=O)[O-])cc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O6/c1-19(12-3-6-16-17(10-12)26-11-25-16)7-2-8-20-14-9-13(21(23)24)4-5-15(14)27-18(20)22/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyLZAKDCUEJMXPMK-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.76
Rot. Bonds6

About 3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one

3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one (PubChem CID 99588923) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is 3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one
PubChem CID99588923
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one
SMILESCN(CCCn1c(=O)oc2ccc([N+](=O)[O-])cc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O6/c1-19(12-3-6-16-17(10-12)26-11-25-16)7-2-8-20-14-9-13(21(23)24)4-5-15(14)27-18(20)22/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyLZAKDCUEJMXPMK-UHFFFAOYSA-N
XLogP2.76
TPSA99.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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 3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one (CID 99588923) is 3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one is CN(CCCn1c(=O)oc2ccc([N+](=O)[O-])cc21)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one?
The InChIKey is LZAKDCUEJMXPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-19(12-3-6-16-17(10-12)26-11-25-16)7-2-8-20-14-9-13(21(23)24)4-5-15(14)27-18(20)22/h3-6,9-10H,2,7-8,11H2,1H3.
What are the key properties of 3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one?
3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one has a molecular weight of 371.35 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 99588923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).