methyl 5-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-chlorobenzoate

C14H12BrClN2O3 — CID 60728863

IUPACmethyl 5-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)c2cc(Br)cn2C)ccc1Cl
InChIInChI=1S/C14H12BrClN2O3/c1-18-7-8(15)5-12(18)13(19)17-9-3-4-11(16)10(6-9)14(20)21-2/h3-7H,1-2H3,(H,17,19)
InChIKeyXUCAHXVCIQCKIH-UHFFFAOYSA-N
MW371.62 g/mol
LogP3.48
Rot. Bonds3

About methyl 5-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-chlorobenzoate

methyl 5-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-chlorobenzoate (PubChem CID 60728863) has the molecular formula C14H12BrClN2O3 and a molecular weight of 371.62 g/mol. Its IUPAC name is methyl 5-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-chlorobenzoate
PubChem CID60728863
Molecular FormulaC14H12BrClN2O3
Molecular Weight371.62 g/mol
Exact Mass369.97
IUPAC Namemethyl 5-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)c2cc(Br)cn2C)ccc1Cl
InChIInChI=1S/C14H12BrClN2O3/c1-18-7-8(15)5-12(18)13(19)17-9-3-4-11(16)10(6-9)14(20)21-2/h3-7H,1-2H3,(H,17,19)
InChIKeyXUCAHXVCIQCKIH-UHFFFAOYSA-N
XLogP3.48
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.62
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[4-chloro-3-(methylcarbamoyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 60932931
4-bromo-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrole-2-carboxamide
CID 107300892
4-bromo-N-(4-methoxyphenyl)-1-methylpyrrole-2-carboxamide
CID 43410991
4-bromo-N-(3,4-dimethylphenyl)-1-methylpyrrole-2-carboxamide
CID 43410978
4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 60698312
methyl 2-chloro-5-[(2-chloro-4-fluorobenzoyl)amino]benzoate
CID 38236031
4-bromo-1-methyl-N-(4-propylphenyl)pyrrole-2-carboxamide
CID 43410940
4-bromo-N-(5-chloro-2-methoxyphenyl)-1-methylpyrrole-2-carboxamide
CID 43411016
methyl 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylate
CID 43408988
4-bromo-N-(4-chloro-3-methoxyphenyl)-1-ethylpyrrole-2-carboxamide
CID 107300902
4-bromo-N-(3-chloro-2-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 43411021
4-bromo-N-[4-(ethylcarbamoyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 60954402

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-chlorobenzoate?
The IUPAC name of methyl 5-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-chlorobenzoate (CID 60728863) is methyl 5-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-chlorobenzoate is COC(=O)c1cc(NC(=O)c2cc(Br)cn2C)ccc1Cl.
What is the InChIKey of methyl 5-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-chlorobenzoate?
The InChIKey is XUCAHXVCIQCKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O3/c1-18-7-8(15)5-12(18)13(19)17-9-3-4-11(16)10(6-9)14(20)21-2/h3-7H,1-2H3,(H,17,19).
What are the key properties of methyl 5-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-chlorobenzoate?
methyl 5-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-chlorobenzoate has a molecular weight of 371.62 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-chlorobenzoate is sourced from PubChem (CID 60728863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).