N,N-dimethylformamide;ethyl carbonochloridate

C6H12ClNO3 — CID 172859418

IUPACN,N-dimethylformamide;ethyl carbonochloridate
SMILESCCOC(=O)Cl.CN(C)C=O
InChIInChI=1S/C3H5ClO2.C3H7NO/c1-2-6-3(4)5;1-4(2)3-5/h2H2,1H3;3H,1-2H3
InChIKeyZDPHLZJTBBOUNH-UHFFFAOYSA-N
MW181.62 g/mol
LogP1.09
Rot. Bonds2

About N,N-dimethylformamide;ethyl carbonochloridate

N,N-dimethylformamide;ethyl carbonochloridate (PubChem CID 172859418) has the molecular formula C6H12ClNO3 and a molecular weight of 181.62 g/mol. Its IUPAC name is N,N-dimethylformamide;ethyl carbonochloridate.

Molecular Properties

Compound NameN,N-dimethylformamide;ethyl carbonochloridate
PubChem CID172859418
Molecular FormulaC6H12ClNO3
Molecular Weight181.62 g/mol
Exact Mass181.05
IUPAC NameN,N-dimethylformamide;ethyl carbonochloridate
SMILESCCOC(=O)Cl.CN(C)C=O
InChIInChI=1S/C3H5ClO2.C3H7NO/c1-2-6-3(4)5;1-4(2)3-5/h2H2,1H3;3H,1-2H3
InChIKeyZDPHLZJTBBOUNH-UHFFFAOYSA-N
XLogP1.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylformamide;ethyl carbonochloridate?
The IUPAC name of N,N-dimethylformamide;ethyl carbonochloridate (CID 172859418) is N,N-dimethylformamide;ethyl carbonochloridate.
What is the SMILES notation for N,N-dimethylformamide;ethyl carbonochloridate?
The canonical SMILES for N,N-dimethylformamide;ethyl carbonochloridate is CCOC(=O)Cl.CN(C)C=O.
What is the InChIKey of N,N-dimethylformamide;ethyl carbonochloridate?
The InChIKey is ZDPHLZJTBBOUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClO2.C3H7NO/c1-2-6-3(4)5;1-4(2)3-5/h2H2,1H3;3H,1-2H3.
What are the key properties of N,N-dimethylformamide;ethyl carbonochloridate?
N,N-dimethylformamide;ethyl carbonochloridate has a molecular weight of 181.62 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylformamide;ethyl carbonochloridate is sourced from PubChem (CID 172859418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).