methyl 4-chloro-3-(dimethylcarbamoyloxy)benzoate

C11H12ClNO4 — CID 102226652

IUPACmethyl 4-chloro-3-(dimethylcarbamoyloxy)benzoate
SMILESCOC(=O)c1ccc(Cl)c(OC(=O)N(C)C)c1
InChIInChI=1S/C11H12ClNO4/c1-13(2)11(15)17-9-6-7(10(14)16-3)4-5-8(9)12/h4-6H,1-3H3
InChIKeyCCBXNMPYUYXNRR-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.19
Rot. Bonds2

About methyl 4-chloro-3-(dimethylcarbamoyloxy)benzoate

methyl 4-chloro-3-(dimethylcarbamoyloxy)benzoate (PubChem CID 102226652) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is methyl 4-chloro-3-(dimethylcarbamoyloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(dimethylcarbamoyloxy)benzoate
PubChem CID102226652
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Namemethyl 4-chloro-3-(dimethylcarbamoyloxy)benzoate
SMILESCOC(=O)c1ccc(Cl)c(OC(=O)N(C)C)c1
InChIInChI=1S/C11H12ClNO4/c1-13(2)11(15)17-9-6-7(10(14)16-3)4-5-8(9)12/h4-6H,1-3H3
InChIKeyCCBXNMPYUYXNRR-UHFFFAOYSA-N
XLogP2.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(dimethylcarbamoyloxy)-4-hydroxybenzoate
CID 125474538
methyl 4-chloro-3-hydroxybenzoate
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CID 90111403
(2-chloro-5-methoxycarbonylphenyl)-hydroxyazanium
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methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
methyl 4-chloro-3-(dibromomethyl)benzoate
CID 155366395
4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid
CID 53228447
methanamine;methyl 3-chloro-4-ethoxybenzoate
CID 23512246
methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649
methyl 3-chloro-4-(dimethylsulfamoyl)benzoate
CID 52857534
methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate
CID 108988233
methyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate
CID 107622924

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(dimethylcarbamoyloxy)benzoate?
The IUPAC name of methyl 4-chloro-3-(dimethylcarbamoyloxy)benzoate (CID 102226652) is methyl 4-chloro-3-(dimethylcarbamoyloxy)benzoate.
What is the SMILES notation for methyl 4-chloro-3-(dimethylcarbamoyloxy)benzoate?
The canonical SMILES for methyl 4-chloro-3-(dimethylcarbamoyloxy)benzoate is COC(=O)c1ccc(Cl)c(OC(=O)N(C)C)c1.
What is the InChIKey of methyl 4-chloro-3-(dimethylcarbamoyloxy)benzoate?
The InChIKey is CCBXNMPYUYXNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-13(2)11(15)17-9-6-7(10(14)16-3)4-5-8(9)12/h4-6H,1-3H3.
What are the key properties of methyl 4-chloro-3-(dimethylcarbamoyloxy)benzoate?
methyl 4-chloro-3-(dimethylcarbamoyloxy)benzoate has a molecular weight of 257.67 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(dimethylcarbamoyloxy)benzoate is sourced from PubChem (CID 102226652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).