methyl N,N-bis(chloromethyl)carbamate

C4H7Cl2NO2 — CID 10374868

IUPACmethyl N,N-bis(chloromethyl)carbamate
SMILESCOC(=O)N(CCl)CCl
InChIInChI=1S/C4H7Cl2NO2/c1-9-4(8)7(2-5)3-6/h2-3H2,1H3
InChIKeyARTHISVTPYPFJO-UHFFFAOYSA-N
MW172.01 g/mol
LogP1.45
Rot. Bonds2

About methyl N,N-bis(chloromethyl)carbamate

methyl N,N-bis(chloromethyl)carbamate (PubChem CID 10374868) has the molecular formula C4H7Cl2NO2 and a molecular weight of 172.01 g/mol. Its IUPAC name is methyl N,N-bis(chloromethyl)carbamate.

Molecular Properties

Compound Namemethyl N,N-bis(chloromethyl)carbamate
PubChem CID10374868
Molecular FormulaC4H7Cl2NO2
Molecular Weight172.01 g/mol
Exact Mass170.99
IUPAC Namemethyl N,N-bis(chloromethyl)carbamate
SMILESCOC(=O)N(CCl)CCl
InChIInChI=1S/C4H7Cl2NO2/c1-9-4(8)7(2-5)3-6/h2-3H2,1H3
InChIKeyARTHISVTPYPFJO-UHFFFAOYSA-N
XLogP1.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.01
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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,N-bis(chloromethyl)carbamate?
The IUPAC name of methyl N,N-bis(chloromethyl)carbamate (CID 10374868) is methyl N,N-bis(chloromethyl)carbamate.
What is the SMILES notation for methyl N,N-bis(chloromethyl)carbamate?
The canonical SMILES for methyl N,N-bis(chloromethyl)carbamate is COC(=O)N(CCl)CCl.
What is the InChIKey of methyl N,N-bis(chloromethyl)carbamate?
The InChIKey is ARTHISVTPYPFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl2NO2/c1-9-4(8)7(2-5)3-6/h2-3H2,1H3.
What are the key properties of methyl N,N-bis(chloromethyl)carbamate?
methyl N,N-bis(chloromethyl)carbamate has a molecular weight of 172.01 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N-bis(chloromethyl)carbamate is sourced from PubChem (CID 10374868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).