methyl 2-bromo-6-formamidobenzoate

C9H8BrNO3 — CID 177168055

IUPACmethyl 2-bromo-6-formamidobenzoate
SMILESCOC(=O)c1c(Br)cccc1NC=O
InChIInChI=1S/C9H8BrNO3/c1-14-9(13)8-6(10)3-2-4-7(8)11-5-12/h2-5H,1H3,(H,11,12)
InChIKeyURBDNQWRLOOKDF-UHFFFAOYSA-N
MW258.07 g/mol
LogP1.80
Rot. Bonds3

About methyl 2-bromo-6-formamidobenzoate

methyl 2-bromo-6-formamidobenzoate (PubChem CID 177168055) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is methyl 2-bromo-6-formamidobenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-6-formamidobenzoate
PubChem CID177168055
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Namemethyl 2-bromo-6-formamidobenzoate
SMILESCOC(=O)c1c(Br)cccc1NC=O
InChIInChI=1S/C9H8BrNO3/c1-14-9(13)8-6(10)3-2-4-7(8)11-5-12/h2-5H,1H3,(H,11,12)
InChIKeyURBDNQWRLOOKDF-UHFFFAOYSA-N
XLogP1.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-6-cyanobenzoate
CID 91882284
methyl 4-bromo-3-formamidobenzoate
CID 122687075
methyl 2-bromo-6-methylsulfanylbenzoate
CID 91880735
N-(2-bromophenyl)formamide;hydrochloride
CID 121229289
methyl 2-bromo-6-(trifluoromethyl)benzoate
CID 46311085
methyl 2-bromo-6-phenylbenzoate
CID 13352656
methyl 2-bromo-6-(2-oxopropyl)benzoate
CID 134648674
N-(5-bromonaphthalen-1-yl)formamide
CID 168652546
methyl 4-formamido-1H-indazole-3-carboxylate
CID 168652080
methyl 2-bromo-6-propanoylbenzoate
CID 134649729
methyl 3-bromo-4-formamido-2-hydroxybenzoate
CID 168653334
ethyl 2-bromo-6-hydrazinylbenzoate
CID 131011841

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-6-formamidobenzoate?
The IUPAC name of methyl 2-bromo-6-formamidobenzoate (CID 177168055) is methyl 2-bromo-6-formamidobenzoate.
What is the SMILES notation for methyl 2-bromo-6-formamidobenzoate?
The canonical SMILES for methyl 2-bromo-6-formamidobenzoate is COC(=O)c1c(Br)cccc1NC=O.
What is the InChIKey of methyl 2-bromo-6-formamidobenzoate?
The InChIKey is URBDNQWRLOOKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-14-9(13)8-6(10)3-2-4-7(8)11-5-12/h2-5H,1H3,(H,11,12).
What are the key properties of methyl 2-bromo-6-formamidobenzoate?
methyl 2-bromo-6-formamidobenzoate has a molecular weight of 258.07 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-6-formamidobenzoate is sourced from PubChem (CID 177168055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).