methyl 4-carbamoyl-2-chloro-6-fluorobenzoate

C9H7ClFNO3 — CID 67128745

IUPACmethyl 4-carbamoyl-2-chloro-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cc(C(N)=O)cc1Cl
InChIInChI=1S/C9H7ClFNO3/c1-15-9(14)7-5(10)2-4(8(12)13)3-6(7)11/h2-3H,1H3,(H2,12,13)
InChIKeyRFKNELZGDHGGBI-UHFFFAOYSA-N
MW231.61 g/mol
LogP1.36
Rot. Bonds2

About methyl 4-carbamoyl-2-chloro-6-fluorobenzoate

methyl 4-carbamoyl-2-chloro-6-fluorobenzoate (PubChem CID 67128745) has the molecular formula C9H7ClFNO3 and a molecular weight of 231.61 g/mol. Its IUPAC name is methyl 4-carbamoyl-2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-carbamoyl-2-chloro-6-fluorobenzoate
PubChem CID67128745
Molecular FormulaC9H7ClFNO3
Molecular Weight231.61 g/mol
Exact Mass231.01
IUPAC Namemethyl 4-carbamoyl-2-chloro-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cc(C(N)=O)cc1Cl
InChIInChI=1S/C9H7ClFNO3/c1-15-9(14)7-5(10)2-4(8(12)13)3-6(7)11/h2-3H,1H3,(H2,12,13)
InChIKeyRFKNELZGDHGGBI-UHFFFAOYSA-N
XLogP1.36
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.61
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-carbamoyl-2-chloro-6-fluorobenzoate?
The IUPAC name of methyl 4-carbamoyl-2-chloro-6-fluorobenzoate (CID 67128745) is methyl 4-carbamoyl-2-chloro-6-fluorobenzoate.
What is the SMILES notation for methyl 4-carbamoyl-2-chloro-6-fluorobenzoate?
The canonical SMILES for methyl 4-carbamoyl-2-chloro-6-fluorobenzoate is COC(=O)c1c(F)cc(C(N)=O)cc1Cl.
What is the InChIKey of methyl 4-carbamoyl-2-chloro-6-fluorobenzoate?
The InChIKey is RFKNELZGDHGGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO3/c1-15-9(14)7-5(10)2-4(8(12)13)3-6(7)11/h2-3H,1H3,(H2,12,13).
What are the key properties of methyl 4-carbamoyl-2-chloro-6-fluorobenzoate?
methyl 4-carbamoyl-2-chloro-6-fluorobenzoate has a molecular weight of 231.61 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbamoyl-2-chloro-6-fluorobenzoate is sourced from PubChem (CID 67128745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).