1,4-dioxan-2-yl N-amino-N-methylcarbamate

C6H12N2O4 — CID 175320062

IUPAC1,4-dioxan-2-yl N-amino-N-methylcarbamate
SMILESCN(N)C(=O)OC1COCCO1
InChIInChI=1S/C6H12N2O4/c1-8(7)6(9)12-5-4-10-2-3-11-5/h5H,2-4,7H2,1H3
InChIKeyNSLLJNGFHAGQJN-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.70
Rot. Bonds1

About 1,4-dioxan-2-yl N-amino-N-methylcarbamate

1,4-dioxan-2-yl N-amino-N-methylcarbamate (PubChem CID 175320062) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1,4-dioxan-2-yl N-amino-N-methylcarbamate.

Molecular Properties

Compound Name1,4-dioxan-2-yl N-amino-N-methylcarbamate
PubChem CID175320062
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name1,4-dioxan-2-yl N-amino-N-methylcarbamate
SMILESCN(N)C(=O)OC1COCCO1
InChIInChI=1S/C6H12N2O4/c1-8(7)6(9)12-5-4-10-2-3-11-5/h5H,2-4,7H2,1H3
InChIKeyNSLLJNGFHAGQJN-UHFFFAOYSA-N
XLogP-0.70
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(1,4-dioxan-2-yl) propanedioate
CID 66931654
bis(1,4-dioxan-2-yl) butanedioate
CID 174800300
1,4-dioxan-2-yl 2-chloroacetate
CID 59637958
oxiran-2-yl N-amino-N-hydroxycarbamate
CID 118556065
1,4-dioxan-2-yl 5-methylthiophene-2-carboxylate
CID 162409372
CID 101026832
CID 101026832
[(2R)-1,4-dioxan-2-yl] 2-methylbenzoate
CID 125480085
[(2S)-1,4-dioxan-2-yl] 4-iodobenzoate
CID 124638021
CID 156900005
CID 156900005
2-(1,4-dioxan-2-yloxy)ethyl 2-methylprop-2-enoate
CID 156693820
1,4-dioxan-2-ylmethyl(methyl)carbamic acid
CID 68851137
1,4-dioxan-2-yl 1-benzothiophene-2-carboxylate
CID 162409126

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-yl N-amino-N-methylcarbamate?
The IUPAC name of 1,4-dioxan-2-yl N-amino-N-methylcarbamate (CID 175320062) is 1,4-dioxan-2-yl N-amino-N-methylcarbamate.
What is the SMILES notation for 1,4-dioxan-2-yl N-amino-N-methylcarbamate?
The canonical SMILES for 1,4-dioxan-2-yl N-amino-N-methylcarbamate is CN(N)C(=O)OC1COCCO1.
What is the InChIKey of 1,4-dioxan-2-yl N-amino-N-methylcarbamate?
The InChIKey is NSLLJNGFHAGQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4/c1-8(7)6(9)12-5-4-10-2-3-11-5/h5H,2-4,7H2,1H3.
What are the key properties of 1,4-dioxan-2-yl N-amino-N-methylcarbamate?
1,4-dioxan-2-yl N-amino-N-methylcarbamate has a molecular weight of 176.17 g/mol, XLogP of -0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-yl N-amino-N-methylcarbamate is sourced from PubChem (CID 175320062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).