1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone

C8H8ClNO — CID 169433412

IUPAC1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone
SMILESN[13c]1[13cH][13cH][13cH][13cH][13c]1[13C](=O)[13CH2]Cl
InChIInChI=1S/C8H8ClNO/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5,10H2/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1
InChIKeyHWIRWNKBVWOIGM-LLXNCONNSA-N
MW177.55 g/mol
LogP1.69
Rot. Bonds2

About 1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone

1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone (PubChem CID 169433412) has the molecular formula C8H8ClNO and a molecular weight of 177.55 g/mol. Its IUPAC name is 1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone.

Molecular Properties

Compound Name1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone
PubChem CID169433412
Molecular FormulaC8H8ClNO
Molecular Weight177.55 g/mol
Exact Mass177.06
IUPAC Name1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone
SMILESN[13c]1[13cH][13cH][13cH][13cH][13c]1[13C](=O)[13CH2]Cl
InChIInChI=1S/C8H8ClNO/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5,10H2/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1
InChIKeyHWIRWNKBVWOIGM-LLXNCONNSA-N
XLogP1.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.55
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(2-amino-3-pyridinyl)-2-chloroethanone
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CID 2749537
1-(2-aminophenyl)-2-(2-methylphenyl)ethanone
CID 64832569
2-aminobenzoic acid;hydrate
CID 70144361
2-aminobenzoic acid;azane
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CID 73156847

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone?
The IUPAC name of 1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone (CID 169433412) is 1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone.
What is the SMILES notation for 1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone?
The canonical SMILES for 1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone is N[13c]1[13cH][13cH][13cH][13cH][13c]1[13C](=O)[13CH2]Cl.
What is the InChIKey of 1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone?
The InChIKey is HWIRWNKBVWOIGM-LLXNCONNSA-N. The full InChI is InChI=1S/C8H8ClNO/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5,10H2/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1.
What are the key properties of 1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone?
1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone has a molecular weight of 177.55 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone is sourced from PubChem (CID 169433412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).