2,2-dichloropropyl carbamate

C4H7Cl2NO2 — CID 146611343

IUPAC2,2-dichloropropyl carbamate
SMILESCC(Cl)(Cl)COC(N)=O
InChIInChI=1S/C4H7Cl2NO2/c1-4(5,6)2-9-3(7)8/h2H2,1H3,(H2,7,8)
InChIKeyZJAFMLSMTLPXGO-UHFFFAOYSA-N
MW172.01 g/mol
LogP1.28
Rot. Bonds2

About 2,2-dichloropropyl carbamate

2,2-dichloropropyl carbamate (PubChem CID 146611343) has the molecular formula C4H7Cl2NO2 and a molecular weight of 172.01 g/mol. Its IUPAC name is 2,2-dichloropropyl carbamate.

Molecular Properties

Compound Name2,2-dichloropropyl carbamate
PubChem CID146611343
Molecular FormulaC4H7Cl2NO2
Molecular Weight172.01 g/mol
Exact Mass170.99
IUPAC Name2,2-dichloropropyl carbamate
SMILESCC(Cl)(Cl)COC(N)=O
InChIInChI=1S/C4H7Cl2NO2/c1-4(5,6)2-9-3(7)8/h2H2,1H3,(H2,7,8)
InChIKeyZJAFMLSMTLPXGO-UHFFFAOYSA-N
XLogP1.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.01
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloropropyl carbamate?
The IUPAC name of 2,2-dichloropropyl carbamate (CID 146611343) is 2,2-dichloropropyl carbamate.
What is the SMILES notation for 2,2-dichloropropyl carbamate?
The canonical SMILES for 2,2-dichloropropyl carbamate is CC(Cl)(Cl)COC(N)=O.
What is the InChIKey of 2,2-dichloropropyl carbamate?
The InChIKey is ZJAFMLSMTLPXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl2NO2/c1-4(5,6)2-9-3(7)8/h2H2,1H3,(H2,7,8).
What are the key properties of 2,2-dichloropropyl carbamate?
2,2-dichloropropyl carbamate has a molecular weight of 172.01 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloropropyl carbamate is sourced from PubChem (CID 146611343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).