methyl 4-bromo-3-formamidobenzoate

C9H8BrNO3 — CID 122687075

IUPACmethyl 4-bromo-3-formamidobenzoate
SMILESCOC(=O)c1ccc(Br)c(NC=O)c1
InChIInChI=1S/C9H8BrNO3/c1-14-9(13)6-2-3-7(10)8(4-6)11-5-12/h2-5H,1H3,(H,11,12)
InChIKeyMWGRAKVJBSNKGH-UHFFFAOYSA-N
MW258.07 g/mol
LogP1.80
Rot. Bonds3

About methyl 4-bromo-3-formamidobenzoate

methyl 4-bromo-3-formamidobenzoate (PubChem CID 122687075) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is methyl 4-bromo-3-formamidobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-formamidobenzoate
PubChem CID122687075
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Namemethyl 4-bromo-3-formamidobenzoate
SMILESCOC(=O)c1ccc(Br)c(NC=O)c1
InChIInChI=1S/C9H8BrNO3/c1-14-9(13)6-2-3-7(10)8(4-6)11-5-12/h2-5H,1H3,(H,11,12)
InChIKeyMWGRAKVJBSNKGH-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 4-formamido-3-hydroxybenzoate
CID 91622889
methyl 3-tert-butyl-4-formamidobenzoate
CID 168652003
methyl 3-formamido-4-propoxybenzoate
CID 135191960
methyl 2-bromo-6-formamidobenzoate
CID 177168055
sodium;hydride;iodomethane;methyl 3-amino-4-bromobenzoate;methyl 4-bromo-3-(methylamino)benzoate
CID 157187078
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
methyl 4-bromo-3-[2-[(2R)-3-methoxy-2-methylpropanoyl]hydrazinyl]benzoate
CID 125143785
methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
methyl 4-amino-3-(2-bromoanilino)benzoate
CID 82785601
methyl 4-bromo-3-(diethylaminomethyl)benzoate
CID 169410385
methyl 4-formamido-3-(oxetan-3-yloxy)benzoate
CID 166513182
methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate
CID 102766576

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-formamidobenzoate?
The IUPAC name of methyl 4-bromo-3-formamidobenzoate (CID 122687075) is methyl 4-bromo-3-formamidobenzoate.
What is the SMILES notation for methyl 4-bromo-3-formamidobenzoate?
The canonical SMILES for methyl 4-bromo-3-formamidobenzoate is COC(=O)c1ccc(Br)c(NC=O)c1.
What is the InChIKey of methyl 4-bromo-3-formamidobenzoate?
The InChIKey is MWGRAKVJBSNKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-14-9(13)6-2-3-7(10)8(4-6)11-5-12/h2-5H,1H3,(H,11,12).
What are the key properties of methyl 4-bromo-3-formamidobenzoate?
methyl 4-bromo-3-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 4-bromo-3-formamidobenzoate is sourced from PubChem (CID 122687075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).