1-[4-amino-4-(2-bromoethoxy)cyclohexa-1,5-dien-1-yl]ethanone

C10H14BrNO2 — CID 156702901

IUPAC1-[4-amino-4-(2-bromoethoxy)cyclohexa-1,5-dien-1-yl]ethanone
SMILESCC(=O)C1=CCC(N)(OCCBr)C=C1
InChIInChI=1S/C10H14BrNO2/c1-8(13)9-2-4-10(12,5-3-9)14-7-6-11/h2-4H,5-7,12H2,1H3
InChIKeyNZIXQYMRXMDLFN-UHFFFAOYSA-N
MW260.13 g/mol
LogP1.53
Rot. Bonds4

About 1-[4-amino-4-(2-bromoethoxy)cyclohexa-1,5-dien-1-yl]ethanone

1-[4-amino-4-(2-bromoethoxy)cyclohexa-1,5-dien-1-yl]ethanone (PubChem CID 156702901) has the molecular formula C10H14BrNO2 and a molecular weight of 260.13 g/mol. Its IUPAC name is 1-[4-amino-4-(2-bromoethoxy)cyclohexa-1,5-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-amino-4-(2-bromoethoxy)cyclohexa-1,5-dien-1-yl]ethanone
PubChem CID156702901
Molecular FormulaC10H14BrNO2
Molecular Weight260.13 g/mol
Exact Mass259.02
IUPAC Name1-[4-amino-4-(2-bromoethoxy)cyclohexa-1,5-dien-1-yl]ethanone
SMILESCC(=O)C1=CCC(N)(OCCBr)C=C1
InChIInChI=1S/C10H14BrNO2/c1-8(13)9-2-4-10(12,5-3-9)14-7-6-11/h2-4H,5-7,12H2,1H3
InChIKeyNZIXQYMRXMDLFN-UHFFFAOYSA-N
XLogP1.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-4-(2-bromoethoxy)cyclohexa-1,5-dien-1-yl]ethanone?
The IUPAC name of 1-[4-amino-4-(2-bromoethoxy)cyclohexa-1,5-dien-1-yl]ethanone (CID 156702901) is 1-[4-amino-4-(2-bromoethoxy)cyclohexa-1,5-dien-1-yl]ethanone.
What is the SMILES notation for 1-[4-amino-4-(2-bromoethoxy)cyclohexa-1,5-dien-1-yl]ethanone?
The canonical SMILES for 1-[4-amino-4-(2-bromoethoxy)cyclohexa-1,5-dien-1-yl]ethanone is CC(=O)C1=CCC(N)(OCCBr)C=C1.
What is the InChIKey of 1-[4-amino-4-(2-bromoethoxy)cyclohexa-1,5-dien-1-yl]ethanone?
The InChIKey is NZIXQYMRXMDLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2/c1-8(13)9-2-4-10(12,5-3-9)14-7-6-11/h2-4H,5-7,12H2,1H3.
What are the key properties of 1-[4-amino-4-(2-bromoethoxy)cyclohexa-1,5-dien-1-yl]ethanone?
1-[4-amino-4-(2-bromoethoxy)cyclohexa-1,5-dien-1-yl]ethanone has a molecular weight of 260.13 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-4-(2-bromoethoxy)cyclohexa-1,5-dien-1-yl]ethanone is sourced from PubChem (CID 156702901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).