4-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzamide

C11H14BrNO2 — CID 83030752

IUPAC4-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NC[C@H](C)O
InChIInChI=1S/C11H14BrNO2/c1-7-5-9(12)3-4-10(7)11(15)13-6-8(2)14/h3-5,8,14H,6H2,1-2H3,(H,13,15)/t8-/m0/s1
InChIKeyHQHHYEVBKMLQPP-QMMMGPOBSA-N
MW272.14 g/mol
LogP1.87
Rot. Bonds3

About 4-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzamide

4-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzamide (PubChem CID 83030752) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzamide
PubChem CID83030752
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name4-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NC[C@H](C)O
InChIInChI=1S/C11H14BrNO2/c1-7-5-9(12)3-4-10(7)11(15)13-6-8(2)14/h3-5,8,14H,6H2,1-2H3,(H,13,15)/t8-/m0/s1
InChIKeyHQHHYEVBKMLQPP-QMMMGPOBSA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzamide?
The IUPAC name of 4-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzamide (CID 83030752) is 4-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzamide?
The canonical SMILES for 4-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzamide is Cc1cc(Br)ccc1C(=O)NC[C@H](C)O.
What is the InChIKey of 4-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzamide?
The InChIKey is HQHHYEVBKMLQPP-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-7-5-9(12)3-4-10(7)11(15)13-6-8(2)14/h3-5,8,14H,6H2,1-2H3,(H,13,15)/t8-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzamide?
4-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzamide has a molecular weight of 272.14 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzamide is sourced from PubChem (CID 83030752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).