methyl N-carbonochloridoyl-N-methylcarbamate

C4H6ClNO3 — CID 12579456

IUPACmethyl N-carbonochloridoyl-N-methylcarbamate
SMILESCOC(=O)N(C)C(=O)Cl
InChIInChI=1S/C4H6ClNO3/c1-6(3(5)7)4(8)9-2/h1-2H3
InChIKeyRWQSNJNTGSUNOR-UHFFFAOYSA-N
MW151.55 g/mol
LogP1.04
Rot. Bonds

About methyl N-carbonochloridoyl-N-methylcarbamate

methyl N-carbonochloridoyl-N-methylcarbamate (PubChem CID 12579456) has the molecular formula C4H6ClNO3 and a molecular weight of 151.55 g/mol. Its IUPAC name is methyl N-carbonochloridoyl-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-carbonochloridoyl-N-methylcarbamate
PubChem CID12579456
Molecular FormulaC4H6ClNO3
Molecular Weight151.55 g/mol
Exact Mass151.00
IUPAC Namemethyl N-carbonochloridoyl-N-methylcarbamate
SMILESCOC(=O)N(C)C(=O)Cl
InChIInChI=1S/C4H6ClNO3/c1-6(3(5)7)4(8)9-2/h1-2H3
InChIKeyRWQSNJNTGSUNOR-UHFFFAOYSA-N
XLogP1.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.55
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-carbonochloridoyl-N-methylcarbamate?
The IUPAC name of methyl N-carbonochloridoyl-N-methylcarbamate (CID 12579456) is methyl N-carbonochloridoyl-N-methylcarbamate.
What is the SMILES notation for methyl N-carbonochloridoyl-N-methylcarbamate?
The canonical SMILES for methyl N-carbonochloridoyl-N-methylcarbamate is COC(=O)N(C)C(=O)Cl.
What is the InChIKey of methyl N-carbonochloridoyl-N-methylcarbamate?
The InChIKey is RWQSNJNTGSUNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClNO3/c1-6(3(5)7)4(8)9-2/h1-2H3.
What are the key properties of methyl N-carbonochloridoyl-N-methylcarbamate?
methyl N-carbonochloridoyl-N-methylcarbamate has a molecular weight of 151.55 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-carbonochloridoyl-N-methylcarbamate is sourced from PubChem (CID 12579456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).