methyl 3-carbonochloridoyl-2-oxo-1,3-diazinane-1-carboxylate

C7H9ClN2O4 — CID 21453156

IUPACmethyl 3-carbonochloridoyl-2-oxo-1,3-diazinane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)Cl)C1=O
InChIInChI=1S/C7H9ClN2O4/c1-14-7(13)10-4-2-3-9(5(8)11)6(10)12/h2-4H2,1H3
InChIKeyICOUCEGECPDYMN-UHFFFAOYSA-N
MW220.61 g/mol
LogP1.24
Rot. Bonds

About methyl 3-carbonochloridoyl-2-oxo-1,3-diazinane-1-carboxylate

methyl 3-carbonochloridoyl-2-oxo-1,3-diazinane-1-carboxylate (PubChem CID 21453156) has the molecular formula C7H9ClN2O4 and a molecular weight of 220.61 g/mol. Its IUPAC name is methyl 3-carbonochloridoyl-2-oxo-1,3-diazinane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-carbonochloridoyl-2-oxo-1,3-diazinane-1-carboxylate
PubChem CID21453156
Molecular FormulaC7H9ClN2O4
Molecular Weight220.61 g/mol
Exact Mass220.03
IUPAC Namemethyl 3-carbonochloridoyl-2-oxo-1,3-diazinane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)Cl)C1=O
InChIInChI=1S/C7H9ClN2O4/c1-14-7(13)10-4-2-3-9(5(8)11)6(10)12/h2-4H2,1H3
InChIKeyICOUCEGECPDYMN-UHFFFAOYSA-N
XLogP1.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.61
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-carbonochloridoyl-2-oxo-1,3-diazinane-1-carboxylate?
The IUPAC name of methyl 3-carbonochloridoyl-2-oxo-1,3-diazinane-1-carboxylate (CID 21453156) is methyl 3-carbonochloridoyl-2-oxo-1,3-diazinane-1-carboxylate.
What is the SMILES notation for methyl 3-carbonochloridoyl-2-oxo-1,3-diazinane-1-carboxylate?
The canonical SMILES for methyl 3-carbonochloridoyl-2-oxo-1,3-diazinane-1-carboxylate is COC(=O)N1CCCN(C(=O)Cl)C1=O.
What is the InChIKey of methyl 3-carbonochloridoyl-2-oxo-1,3-diazinane-1-carboxylate?
The InChIKey is ICOUCEGECPDYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O4/c1-14-7(13)10-4-2-3-9(5(8)11)6(10)12/h2-4H2,1H3.
What are the key properties of methyl 3-carbonochloridoyl-2-oxo-1,3-diazinane-1-carboxylate?
methyl 3-carbonochloridoyl-2-oxo-1,3-diazinane-1-carboxylate has a molecular weight of 220.61 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-carbonochloridoyl-2-oxo-1,3-diazinane-1-carboxylate is sourced from PubChem (CID 21453156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).