methyl 1-aminodiazinane-3-carboxylate

C6H13N3O2 — CID 175753263

IUPACmethyl 1-aminodiazinane-3-carboxylate
SMILESCOC(=O)C1CCCN(N)N1
InChIInChI=1S/C6H13N3O2/c1-11-6(10)5-3-2-4-9(7)8-5/h5,8H,2-4,7H2,1H3
InChIKeyIRLXDULAQWUFDV-UHFFFAOYSA-N
MW159.19 g/mol
LogP-1.00
Rot. Bonds1

About methyl 1-aminodiazinane-3-carboxylate

methyl 1-aminodiazinane-3-carboxylate (PubChem CID 175753263) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is methyl 1-aminodiazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-aminodiazinane-3-carboxylate
PubChem CID175753263
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Namemethyl 1-aminodiazinane-3-carboxylate
SMILESCOC(=O)C1CCCN(N)N1
InChIInChI=1S/C6H13N3O2/c1-11-6(10)5-3-2-4-9(7)8-5/h5,8H,2-4,7H2,1H3
InChIKeyIRLXDULAQWUFDV-UHFFFAOYSA-N
XLogP-1.00
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-aminodiazinane-3-carboxylate?
The IUPAC name of methyl 1-aminodiazinane-3-carboxylate (CID 175753263) is methyl 1-aminodiazinane-3-carboxylate.
What is the SMILES notation for methyl 1-aminodiazinane-3-carboxylate?
The canonical SMILES for methyl 1-aminodiazinane-3-carboxylate is COC(=O)C1CCCN(N)N1.
What is the InChIKey of methyl 1-aminodiazinane-3-carboxylate?
The InChIKey is IRLXDULAQWUFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2/c1-11-6(10)5-3-2-4-9(7)8-5/h5,8H,2-4,7H2,1H3.
What are the key properties of methyl 1-aminodiazinane-3-carboxylate?
methyl 1-aminodiazinane-3-carboxylate has a molecular weight of 159.19 g/mol, XLogP of -1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-aminodiazinane-3-carboxylate is sourced from PubChem (CID 175753263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).