N-[3-bromo-6-hydroxy-2-(2-methylpyrrolidin-2-yl)phenyl]acetamide

C13H17BrN2O2 — CID 117498498

IUPACN-[3-bromo-6-hydroxy-2-(2-methylpyrrolidin-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1c(O)ccc(Br)c1C1(C)CCCN1
InChIInChI=1S/C13H17BrN2O2/c1-8(17)16-12-10(18)5-4-9(14)11(12)13(2)6-3-7-15-13/h4-5,15,18H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyKCQCBCVHIFWWPD-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.71
Rot. Bonds2

About N-[3-bromo-6-hydroxy-2-(2-methylpyrrolidin-2-yl)phenyl]acetamide

N-[3-bromo-6-hydroxy-2-(2-methylpyrrolidin-2-yl)phenyl]acetamide (PubChem CID 117498498) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is N-[3-bromo-6-hydroxy-2-(2-methylpyrrolidin-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-bromo-6-hydroxy-2-(2-methylpyrrolidin-2-yl)phenyl]acetamide
PubChem CID117498498
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC NameN-[3-bromo-6-hydroxy-2-(2-methylpyrrolidin-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1c(O)ccc(Br)c1C1(C)CCCN1
InChIInChI=1S/C13H17BrN2O2/c1-8(17)16-12-10(18)5-4-9(14)11(12)13(2)6-3-7-15-13/h4-5,15,18H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyKCQCBCVHIFWWPD-UHFFFAOYSA-N
XLogP2.71
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-6-hydroxy-2-(2-methylpyrrolidin-2-yl)phenyl]acetamide?
The IUPAC name of N-[3-bromo-6-hydroxy-2-(2-methylpyrrolidin-2-yl)phenyl]acetamide (CID 117498498) is N-[3-bromo-6-hydroxy-2-(2-methylpyrrolidin-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[3-bromo-6-hydroxy-2-(2-methylpyrrolidin-2-yl)phenyl]acetamide?
The canonical SMILES for N-[3-bromo-6-hydroxy-2-(2-methylpyrrolidin-2-yl)phenyl]acetamide is CC(=O)Nc1c(O)ccc(Br)c1C1(C)CCCN1.
What is the InChIKey of N-[3-bromo-6-hydroxy-2-(2-methylpyrrolidin-2-yl)phenyl]acetamide?
The InChIKey is KCQCBCVHIFWWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-8(17)16-12-10(18)5-4-9(14)11(12)13(2)6-3-7-15-13/h4-5,15,18H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of N-[3-bromo-6-hydroxy-2-(2-methylpyrrolidin-2-yl)phenyl]acetamide?
N-[3-bromo-6-hydroxy-2-(2-methylpyrrolidin-2-yl)phenyl]acetamide has a molecular weight of 313.19 g/mol, XLogP of 2.71, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-6-hydroxy-2-(2-methylpyrrolidin-2-yl)phenyl]acetamide is sourced from PubChem (CID 117498498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).