4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid

C13H14BrNO4 — CID 113460502

IUPAC4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid
SMILESCc1cc(Br)cc(C(=O)N2CCOCC2C(=O)O)c1
InChIInChI=1S/C13H14BrNO4/c1-8-4-9(6-10(14)5-8)12(16)15-2-3-19-7-11(15)13(17)18/h4-6,11H,2-3,7H2,1H3,(H,17,18)
InChIKeyXVRDIOLRDMUMQQ-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.68
Rot. Bonds2

About 4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid

4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid (PubChem CID 113460502) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid
PubChem CID113460502
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid
SMILESCc1cc(Br)cc(C(=O)N2CCOCC2C(=O)O)c1
InChIInChI=1S/C13H14BrNO4/c1-8-4-9(6-10(14)5-8)12(16)15-2-3-19-7-11(15)13(17)18/h4-6,11H,2-3,7H2,1H3,(H,17,18)
InChIKeyXVRDIOLRDMUMQQ-UHFFFAOYSA-N
XLogP1.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-3-carboxamide
CID 104852956
(3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid
CID 124513317
4-(3-bromo-5-methylbenzoyl)-N-ethylmorpholine-3-carboxamide
CID 104852955
(3-bromo-5-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone
CID 106832498
4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid
CID 107702659
(3R)-4-(5-bromofuran-3-carbonyl)morpholine-3-carboxylic acid
CID 125118869
(3R)-4-(4-fluoro-3-methylbenzoyl)morpholine-3-carboxylic acid
CID 124513507
(3R)-4-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)morpholine-3-carboxylic acid
CID 125133549
4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid
CID 119216480
2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid
CID 107971589
methyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate
CID 115670141
methyl 4-(3-amino-5-bromobenzoyl)morpholine-3-carboxylate
CID 104774362

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid?
The IUPAC name of 4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid (CID 113460502) is 4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid.
What is the SMILES notation for 4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid?
The canonical SMILES for 4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid is Cc1cc(Br)cc(C(=O)N2CCOCC2C(=O)O)c1.
What is the InChIKey of 4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid?
The InChIKey is XVRDIOLRDMUMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-8-4-9(6-10(14)5-8)12(16)15-2-3-19-7-11(15)13(17)18/h4-6,11H,2-3,7H2,1H3,(H,17,18).
What are the key properties of 4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid?
4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid has a molecular weight of 328.16 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid is sourced from PubChem (CID 113460502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).