ethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate

C15H13BrN2O3 — CID 43623837

IUPACethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccnc2)c(Br)c1
InChIInChI=1S/C15H13BrN2O3/c1-2-21-15(20)10-5-6-13(12(16)8-10)18-14(19)11-4-3-7-17-9-11/h3-9H,2H2,1H3,(H,18,19)
InChIKeyRNKBTCCLMSCTGV-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.27
Rot. Bonds4

About ethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate

ethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate (PubChem CID 43623837) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is ethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate
PubChem CID43623837
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Nameethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccnc2)c(Br)c1
InChIInChI=1S/C15H13BrN2O3/c1-2-21-15(20)10-5-6-13(12(16)8-10)18-14(19)11-4-3-7-17-9-11/h3-9H,2H2,1H3,(H,18,19)
InChIKeyRNKBTCCLMSCTGV-UHFFFAOYSA-N
XLogP3.27
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-bromo-4-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 43623829
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 2-(pyridine-3-carbonylamino)pyridine-4-carboxylate
CID 108755424
ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate
CID 112989376
ethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate
CID 43623885
ethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate
CID 43664920
ethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate
CID 43623847
ethyl 3-bromo-4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoate
CID 43623843
ethyl 3-bromo-4-(prop-2-enoylamino)benzoate
CID 43623883
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethyl 3-bromo-4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]benzoate
CID 43423490
ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate
CID 106853094

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate?
The IUPAC name of ethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate (CID 43623837) is ethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate is CCOC(=O)c1ccc(NC(=O)c2cccnc2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate?
The InChIKey is RNKBTCCLMSCTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-2-21-15(20)10-5-6-13(12(16)8-10)18-14(19)11-4-3-7-17-9-11/h3-9H,2H2,1H3,(H,18,19).
What are the key properties of ethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate?
ethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate has a molecular weight of 349.18 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate is sourced from PubChem (CID 43623837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).