3-nitro-1,4-dioxan-2-amine

C4H8N2O4 — CID 174793708

IUPAC3-nitro-1,4-dioxan-2-amine
SMILESNC1OCCOC1[N+](=O)[O-]
InChIInChI=1S/C4H8N2O4/c5-3-4(6(7)8)10-2-1-9-3/h3-4H,1-2,5H2
InChIKeyWSZBDMMTPJESNJ-UHFFFAOYSA-N
MW148.12 g/mol
LogP-1.08
Rot. Bonds1

About 3-nitro-1,4-dioxan-2-amine

3-nitro-1,4-dioxan-2-amine (PubChem CID 174793708) has the molecular formula C4H8N2O4 and a molecular weight of 148.12 g/mol. Its IUPAC name is 3-nitro-1,4-dioxan-2-amine.

Molecular Properties

Compound Name3-nitro-1,4-dioxan-2-amine
PubChem CID174793708
Molecular FormulaC4H8N2O4
Molecular Weight148.12 g/mol
Exact Mass148.05
IUPAC Name3-nitro-1,4-dioxan-2-amine
SMILESNC1OCCOC1[N+](=O)[O-]
InChIInChI=1S/C4H8N2O4/c5-3-4(6(7)8)10-2-1-9-3/h3-4H,1-2,5H2
InChIKeyWSZBDMMTPJESNJ-UHFFFAOYSA-N
XLogP-1.08
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.12
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2,3-dihydro-1,4-dioxine;hydron;nitrate
CID 174771212
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CID 136672591
4-methyl-2-nitromorpholine
CID 123348988
3-nitrocyclohexan-1-amine
CID 84648957
2-(2,6-difluoro-3-nitrophenyl)-1,3-dioxolane
CID 118095403
1,4-dioxane-2,3-dicarbaldehyde
CID 150021643
2-[2-(1-nitroethyl)phenyl]-1,3-dioxolane
CID 121219360
2,4,6,8,9-pentanitroadamantane
CID 86087234
silver;nitrate;hydrofluoride
CID 158525797
2-[(1S,6R)-3-chloro-6-nitrocyclohex-3-en-1-yl]-1,3-dioxolane
CID 122525158
sodium;nitrate;hydrofluoride
CID 160527862
2-methoxy-3-nitrooxane
CID 175828059

Frequently Asked Questions

What is the IUPAC name of 3-nitro-1,4-dioxan-2-amine?
The IUPAC name of 3-nitro-1,4-dioxan-2-amine (CID 174793708) is 3-nitro-1,4-dioxan-2-amine.
What is the SMILES notation for 3-nitro-1,4-dioxan-2-amine?
The canonical SMILES for 3-nitro-1,4-dioxan-2-amine is NC1OCCOC1[N+](=O)[O-].
What is the InChIKey of 3-nitro-1,4-dioxan-2-amine?
The InChIKey is WSZBDMMTPJESNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O4/c5-3-4(6(7)8)10-2-1-9-3/h3-4H,1-2,5H2.
What are the key properties of 3-nitro-1,4-dioxan-2-amine?
3-nitro-1,4-dioxan-2-amine has a molecular weight of 148.12 g/mol, XLogP of -1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1,4-dioxan-2-amine is sourced from PubChem (CID 174793708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).