methyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate

C11H12BrNO4 — CID 86677590

IUPACmethyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate
SMILESCOC(=O)c1cc(Br)cc(C(=O)N(C)OC)c1
InChIInChI=1S/C11H12BrNO4/c1-13(17-3)10(14)7-4-8(11(15)16-2)6-9(12)5-7/h4-6H,1-3H3
InChIKeyQXZLMYWDUHTFDC-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.87
Rot. Bonds3

About methyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate

methyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate (PubChem CID 86677590) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is methyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate
PubChem CID86677590
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Namemethyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate
SMILESCOC(=O)c1cc(Br)cc(C(=O)N(C)OC)c1
InChIInChI=1S/C11H12BrNO4/c1-13(17-3)10(14)7-4-8(11(15)16-2)6-9(12)5-7/h4-6H,1-3H3
InChIKeyQXZLMYWDUHTFDC-UHFFFAOYSA-N
XLogP1.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-methoxy-N,5-dimethylbenzamide
CID 89425186
methyl 3-bromo-5-(dimethylamino)benzoate
CID 130652626
3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine
CID 159093782
5-tert-butyl-1-N,3-N-dimethoxy-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 58045996
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-bromo-5-(diethylamino)benzoate
CID 146473095
prop-2-enyl 3-amino-5-[methoxy(methyl)carbamoyl]benzoate
CID 22986142
N,3,5-trimethoxy-N,4-dimethylbenzamide
CID 23137896
methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate
CID 142587698
methyl 3-bromo-5-(3-bromo-5-fluorophenyl)sulfonylbenzoate
CID 142587807
bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate
CID 175420883
3,5-dichloro-4-fluoro-N-methoxy-N-methylbenzamide
CID 145439185

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate?
The IUPAC name of methyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate (CID 86677590) is methyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate?
The canonical SMILES for methyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate is COC(=O)c1cc(Br)cc(C(=O)N(C)OC)c1.
What is the InChIKey of methyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate?
The InChIKey is QXZLMYWDUHTFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-13(17-3)10(14)7-4-8(11(15)16-2)6-9(12)5-7/h4-6H,1-3H3.
What are the key properties of methyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate?
methyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate has a molecular weight of 302.12 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate is sourced from PubChem (CID 86677590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).