N-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline

C14H20N2O5 — CID 83006108

IUPACN-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(NCC2COCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-10(2)21-14-7-11(3-4-13(14)16(17)18)15-8-12-9-19-5-6-20-12/h3-4,7,10,12,15H,5-6,8-9H2,1-2H3
InChIKeyUXUQKNBXOZSCGT-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.21
Rot. Bonds6

About N-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline

N-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline (PubChem CID 83006108) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline
PubChem CID83006108
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(NCC2COCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-10(2)21-14-7-11(3-4-13(14)16(17)18)15-8-12-9-19-5-6-20-12/h3-4,7,10,12,15H,5-6,8-9H2,1-2H3
InChIKeyUXUQKNBXOZSCGT-UHFFFAOYSA-N
XLogP2.21
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.21
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline (CID 83006108) is N-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline is CC(C)Oc1cc(NCC2COCCO2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline?
The InChIKey is UXUQKNBXOZSCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-10(2)21-14-7-11(3-4-13(14)16(17)18)15-8-12-9-19-5-6-20-12/h3-4,7,10,12,15H,5-6,8-9H2,1-2H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline?
N-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline has a molecular weight of 296.32 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline is sourced from PubChem (CID 83006108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).