N-[3-bromo-6-hydroxy-2-(1-isocyanatocyclopropyl)phenyl]acetamide

C12H11BrN2O3 — CID 117495903

IUPACN-[3-bromo-6-hydroxy-2-(1-isocyanatocyclopropyl)phenyl]acetamide
SMILESCC(=O)Nc1c(O)ccc(Br)c1C1(N=C=O)CC1
InChIInChI=1S/C12H11BrN2O3/c1-7(17)15-11-9(18)3-2-8(13)10(11)12(4-5-12)14-6-16/h2-3,18H,4-5H2,1H3,(H,15,17)
InChIKeyXUCZUMCZMAESEX-UHFFFAOYSA-N
MW311.14 g/mol
LogP2.44
Rot. Bonds3

About N-[3-bromo-6-hydroxy-2-(1-isocyanatocyclopropyl)phenyl]acetamide

N-[3-bromo-6-hydroxy-2-(1-isocyanatocyclopropyl)phenyl]acetamide (PubChem CID 117495903) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is N-[3-bromo-6-hydroxy-2-(1-isocyanatocyclopropyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-bromo-6-hydroxy-2-(1-isocyanatocyclopropyl)phenyl]acetamide
PubChem CID117495903
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC NameN-[3-bromo-6-hydroxy-2-(1-isocyanatocyclopropyl)phenyl]acetamide
SMILESCC(=O)Nc1c(O)ccc(Br)c1C1(N=C=O)CC1
InChIInChI=1S/C12H11BrN2O3/c1-7(17)15-11-9(18)3-2-8(13)10(11)12(4-5-12)14-6-16/h2-3,18H,4-5H2,1H3,(H,15,17)
InChIKeyXUCZUMCZMAESEX-UHFFFAOYSA-N
XLogP2.44
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-6-hydroxy-2-(1-isocyanatocyclopropyl)phenyl]acetamide?
The IUPAC name of N-[3-bromo-6-hydroxy-2-(1-isocyanatocyclopropyl)phenyl]acetamide (CID 117495903) is N-[3-bromo-6-hydroxy-2-(1-isocyanatocyclopropyl)phenyl]acetamide.
What is the SMILES notation for N-[3-bromo-6-hydroxy-2-(1-isocyanatocyclopropyl)phenyl]acetamide?
The canonical SMILES for N-[3-bromo-6-hydroxy-2-(1-isocyanatocyclopropyl)phenyl]acetamide is CC(=O)Nc1c(O)ccc(Br)c1C1(N=C=O)CC1.
What is the InChIKey of N-[3-bromo-6-hydroxy-2-(1-isocyanatocyclopropyl)phenyl]acetamide?
The InChIKey is XUCZUMCZMAESEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-7(17)15-11-9(18)3-2-8(13)10(11)12(4-5-12)14-6-16/h2-3,18H,4-5H2,1H3,(H,15,17).
What are the key properties of N-[3-bromo-6-hydroxy-2-(1-isocyanatocyclopropyl)phenyl]acetamide?
N-[3-bromo-6-hydroxy-2-(1-isocyanatocyclopropyl)phenyl]acetamide has a molecular weight of 311.14 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-6-hydroxy-2-(1-isocyanatocyclopropyl)phenyl]acetamide is sourced from PubChem (CID 117495903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).