[3-[(2-bromoacetyl)amino]phenyl] cyclohexanecarboxylate

C15H18BrNO3 — CID 12764112

IUPAC[3-[(2-bromoacetyl)amino]phenyl] cyclohexanecarboxylate
SMILESO=C(CBr)Nc1cccc(OC(=O)C2CCCCC2)c1
InChIInChI=1S/C15H18BrNO3/c16-10-14(18)17-12-7-4-8-13(9-12)20-15(19)11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H,17,18)
InChIKeyKJQJRJKOFQJWKW-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.51
Rot. Bonds4

About [3-[(2-bromoacetyl)amino]phenyl] cyclohexanecarboxylate

[3-[(2-bromoacetyl)amino]phenyl] cyclohexanecarboxylate (PubChem CID 12764112) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is [3-[(2-bromoacetyl)amino]phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[3-[(2-bromoacetyl)amino]phenyl] cyclohexanecarboxylate
PubChem CID12764112
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name[3-[(2-bromoacetyl)amino]phenyl] cyclohexanecarboxylate
SMILESO=C(CBr)Nc1cccc(OC(=O)C2CCCCC2)c1
InChIInChI=1S/C15H18BrNO3/c16-10-14(18)17-12-7-4-8-13(9-12)20-15(19)11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H,17,18)
InChIKeyKJQJRJKOFQJWKW-UHFFFAOYSA-N
XLogP3.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-acetylphenyl) cyclohexanecarboxylate
CID 86975498
(3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate
CID 91698143
[2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2410507
N-[3-(2-aminoethoxy)phenyl]cyclooctanecarboxamide
CID 65019096
hydron;phenyl cycloheptanecarboxylate
CID 174768034
2-bromo-N-phenylacetamide;cyclopropane
CID 174384645
N-[3-[(2-methoxyacetyl)amino]phenyl]cyclohexanecarboxamide
CID 47022982
N-[3-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 52560778
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
[3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate
CID 176725511
N-[3-[(2-bromoacetyl)amino]phenyl]-2-phenoxyacetamide
CID 46736695
N-[3-(3-butoxyanilino)-3-oxopropyl]cyclohexanecarboxamide
CID 86877953

Frequently Asked Questions

What is the IUPAC name of [3-[(2-bromoacetyl)amino]phenyl] cyclohexanecarboxylate?
The IUPAC name of [3-[(2-bromoacetyl)amino]phenyl] cyclohexanecarboxylate (CID 12764112) is [3-[(2-bromoacetyl)amino]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [3-[(2-bromoacetyl)amino]phenyl] cyclohexanecarboxylate?
The canonical SMILES for [3-[(2-bromoacetyl)amino]phenyl] cyclohexanecarboxylate is O=C(CBr)Nc1cccc(OC(=O)C2CCCCC2)c1.
What is the InChIKey of [3-[(2-bromoacetyl)amino]phenyl] cyclohexanecarboxylate?
The InChIKey is KJQJRJKOFQJWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c16-10-14(18)17-12-7-4-8-13(9-12)20-15(19)11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H,17,18).
What are the key properties of [3-[(2-bromoacetyl)amino]phenyl] cyclohexanecarboxylate?
[3-[(2-bromoacetyl)amino]phenyl] cyclohexanecarboxylate has a molecular weight of 340.22 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-bromoacetyl)amino]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 12764112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).