methyl 3-acetamido-4-bromo-6-chloro-2-nitrosobenzoate

C10H8BrClN2O4 — CID 170016545

IUPACmethyl 3-acetamido-4-bromo-6-chloro-2-nitrosobenzoate
SMILESCOC(=O)c1c(Cl)cc(Br)c(NC(C)=O)c1N=O
InChIInChI=1S/C10H8BrClN2O4/c1-4(15)13-8-5(11)3-6(12)7(9(8)14-17)10(16)18-2/h3H,1-2H3,(H,13,15)
InChIKeyOTHLEGFJLUBAQI-UHFFFAOYSA-N
MW335.54 g/mol
LogP3.25
Rot. Bonds3

About methyl 3-acetamido-4-bromo-6-chloro-2-nitrosobenzoate

methyl 3-acetamido-4-bromo-6-chloro-2-nitrosobenzoate (PubChem CID 170016545) has the molecular formula C10H8BrClN2O4 and a molecular weight of 335.54 g/mol. Its IUPAC name is methyl 3-acetamido-4-bromo-6-chloro-2-nitrosobenzoate.

Molecular Properties

Compound Namemethyl 3-acetamido-4-bromo-6-chloro-2-nitrosobenzoate
PubChem CID170016545
Molecular FormulaC10H8BrClN2O4
Molecular Weight335.54 g/mol
Exact Mass333.94
IUPAC Namemethyl 3-acetamido-4-bromo-6-chloro-2-nitrosobenzoate
SMILESCOC(=O)c1c(Cl)cc(Br)c(NC(C)=O)c1N=O
InChIInChI=1S/C10H8BrClN2O4/c1-4(15)13-8-5(11)3-6(12)7(9(8)14-17)10(16)18-2/h3H,1-2H3,(H,13,15)
InChIKeyOTHLEGFJLUBAQI-UHFFFAOYSA-N
XLogP3.25
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-4-bromo-6-chloro-2-nitrosobenzoate?
The IUPAC name of methyl 3-acetamido-4-bromo-6-chloro-2-nitrosobenzoate (CID 170016545) is methyl 3-acetamido-4-bromo-6-chloro-2-nitrosobenzoate.
What is the SMILES notation for methyl 3-acetamido-4-bromo-6-chloro-2-nitrosobenzoate?
The canonical SMILES for methyl 3-acetamido-4-bromo-6-chloro-2-nitrosobenzoate is COC(=O)c1c(Cl)cc(Br)c(NC(C)=O)c1N=O.
What is the InChIKey of methyl 3-acetamido-4-bromo-6-chloro-2-nitrosobenzoate?
The InChIKey is OTHLEGFJLUBAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClN2O4/c1-4(15)13-8-5(11)3-6(12)7(9(8)14-17)10(16)18-2/h3H,1-2H3,(H,13,15).
What are the key properties of methyl 3-acetamido-4-bromo-6-chloro-2-nitrosobenzoate?
methyl 3-acetamido-4-bromo-6-chloro-2-nitrosobenzoate has a molecular weight of 335.54 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-4-bromo-6-chloro-2-nitrosobenzoate is sourced from PubChem (CID 170016545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).