2-[4-(4-bromo-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetic acid

C11H13BrN2O4 — CID 66421761

IUPAC2-[4-(4-bromo-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2cc(Br)c[nH]2)CCO1
InChIInChI=1S/C11H13BrN2O4/c12-7-3-9(13-5-7)11(17)14-1-2-18-8(6-14)4-10(15)16/h3,5,8,13H,1-2,4,6H2,(H,15,16)
InChIKeyYRWRHJBUQHFYEA-UHFFFAOYSA-N
MW317.14 g/mol
LogP1.09
Rot. Bonds3

About 2-[4-(4-bromo-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetic acid

2-[4-(4-bromo-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetic acid (PubChem CID 66421761) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-[4-(4-bromo-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-bromo-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetic acid
PubChem CID66421761
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name2-[4-(4-bromo-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2cc(Br)c[nH]2)CCO1
InChIInChI=1S/C11H13BrN2O4/c12-7-3-9(13-5-7)11(17)14-1-2-18-8(6-14)4-10(15)16/h3,5,8,13H,1-2,4,6H2,(H,15,16)
InChIKeyYRWRHJBUQHFYEA-UHFFFAOYSA-N
XLogP1.09
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-bromo-5-chlorobenzoyl)morpholin-2-yl]acetic acid
CID 107938149
2-[4-(5-bromo-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66420781
2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid
CID 124515313
2-[4-(5-methyl-1H-pyrazole-3-carbonyl)morpholin-2-yl]acetic acid
CID 66421759
2-[(2S)-4-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid
CID 124515439
2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid
CID 129465784
2-[4-(4,6-dimethyl-1H-indole-2-carbonyl)morpholin-2-yl]acetic acid
CID 119248179
2-[4-(5-bromo-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid
CID 119247587
2-[4-(5-fluoro-1H-indole-2-carbonyl)morpholin-2-yl]acetic acid
CID 119248354
2-[4-(2,5-dihydroxybenzoyl)morpholin-2-yl]acetic acid
CID 107721729
2-[4-(3,4-dimethylbenzoyl)morpholin-2-yl]acetic acid
CID 66433602
[2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 79831471

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-bromo-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetic acid (CID 66421761) is 2-[4-(4-bromo-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-bromo-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-bromo-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetic acid is O=C(O)CC1CN(C(=O)c2cc(Br)c[nH]2)CCO1.
What is the InChIKey of 2-[4-(4-bromo-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetic acid?
The InChIKey is YRWRHJBUQHFYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c12-7-3-9(13-5-7)11(17)14-1-2-18-8(6-14)4-10(15)16/h3,5,8,13H,1-2,4,6H2,(H,15,16).
What are the key properties of 2-[4-(4-bromo-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetic acid?
2-[4-(4-bromo-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetic acid has a molecular weight of 317.14 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 66421761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).