2-[4-(3-bromo-5-chlorobenzoyl)morpholin-2-yl]acetic acid

C13H13BrClNO4 — CID 107938149

IUPAC2-[4-(3-bromo-5-chlorobenzoyl)morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2cc(Cl)cc(Br)c2)CCO1
InChIInChI=1S/C13H13BrClNO4/c14-9-3-8(4-10(15)5-9)13(19)16-1-2-20-11(7-16)6-12(17)18/h3-5,11H,1-2,6-7H2,(H,17,18)
InChIKeyIUCJKBKDVWNRLT-UHFFFAOYSA-N
MW362.61 g/mol
LogP2.42
Rot. Bonds3

About 2-[4-(3-bromo-5-chlorobenzoyl)morpholin-2-yl]acetic acid

2-[4-(3-bromo-5-chlorobenzoyl)morpholin-2-yl]acetic acid (PubChem CID 107938149) has the molecular formula C13H13BrClNO4 and a molecular weight of 362.61 g/mol. Its IUPAC name is 2-[4-(3-bromo-5-chlorobenzoyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-bromo-5-chlorobenzoyl)morpholin-2-yl]acetic acid
PubChem CID107938149
Molecular FormulaC13H13BrClNO4
Molecular Weight362.61 g/mol
Exact Mass360.97
IUPAC Name2-[4-(3-bromo-5-chlorobenzoyl)morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2cc(Cl)cc(Br)c2)CCO1
InChIInChI=1S/C13H13BrClNO4/c14-9-3-8(4-10(15)5-9)13(19)16-1-2-20-11(7-16)6-12(17)18/h3-5,11H,1-2,6-7H2,(H,17,18)
InChIKeyIUCJKBKDVWNRLT-UHFFFAOYSA-N
XLogP2.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.61
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-5-chlorophenyl)-[2-(bromomethyl)morpholin-4-yl]methanone
CID 114018658
2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid
CID 129465784
2-[1-(3-bromo-5-chlorobenzoyl)piperidin-4-yl]acetic acid
CID 107938177
[2-(1-aminoethyl)morpholin-4-yl]-(3-bromo-5-chlorophenyl)methanone
CID 107940173
2-[(2R)-4-(7-chloro-1,3-benzodioxole-5-carbonyl)morpholin-2-yl]acetic acid
CID 125118675
2-[4-(4-bromo-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetic acid
CID 66421761
2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid
CID 124515313
2-[4-(3,4-dimethylbenzoyl)morpholin-2-yl]acetic acid
CID 66433602
2-[4-(6-chloropyridine-3-carbonyl)morpholin-2-yl]acetic acid
CID 66420959
2-[4-(5-chloro-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 82883345
2-[4-(5-bromo-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66420781
2-[4-(5-bromo-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid
CID 119247587

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-5-chlorobenzoyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(3-bromo-5-chlorobenzoyl)morpholin-2-yl]acetic acid (CID 107938149) is 2-[4-(3-bromo-5-chlorobenzoyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-bromo-5-chlorobenzoyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(3-bromo-5-chlorobenzoyl)morpholin-2-yl]acetic acid is O=C(O)CC1CN(C(=O)c2cc(Cl)cc(Br)c2)CCO1.
What is the InChIKey of 2-[4-(3-bromo-5-chlorobenzoyl)morpholin-2-yl]acetic acid?
The InChIKey is IUCJKBKDVWNRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO4/c14-9-3-8(4-10(15)5-9)13(19)16-1-2-20-11(7-16)6-12(17)18/h3-5,11H,1-2,6-7H2,(H,17,18).
What are the key properties of 2-[4-(3-bromo-5-chlorobenzoyl)morpholin-2-yl]acetic acid?
2-[4-(3-bromo-5-chlorobenzoyl)morpholin-2-yl]acetic acid has a molecular weight of 362.61 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-5-chlorobenzoyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 107938149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).