N-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine

C12H13N3O5 — CID 79881704

IUPACN-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCC3COCCO3)oc2c1
InChIInChI=1S/C12H13N3O5/c16-15(17)8-1-2-10-11(5-8)20-12(14-10)13-6-9-7-18-3-4-19-9/h1-2,5,9H,3-4,6-7H2,(H,13,14)
InChIKeyQCRUQDQAXODSEL-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.56
Rot. Bonds4

About N-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine

N-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine (PubChem CID 79881704) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine
PubChem CID79881704
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCC3COCCO3)oc2c1
InChIInChI=1S/C12H13N3O5/c16-15(17)8-1-2-10-11(5-8)20-12(14-10)13-6-9-7-18-3-4-19-9/h1-2,5,9H,3-4,6-7H2,(H,13,14)
InChIKeyQCRUQDQAXODSEL-UHFFFAOYSA-N
XLogP1.56
TPSA99.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine (CID 79881704) is N-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine is O=[N+]([O-])c1ccc2nc(NCC3COCCO3)oc2c1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine?
The InChIKey is QCRUQDQAXODSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c16-15(17)8-1-2-10-11(5-8)20-12(14-10)13-6-9-7-18-3-4-19-9/h1-2,5,9H,3-4,6-7H2,(H,13,14).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine?
N-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine has a molecular weight of 279.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79881704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).