ethyl 6-amino-6-oxohexanimidate;hydrochloride

C8H17ClN2O2 — CID 87460116

IUPACethyl 6-amino-6-oxohexanimidate;hydrochloride
SMILESCl.[H]/N=C(/CCCCC(N)=O)OCC
InChIInChI=1S/C8H16N2O2.ClH/c1-2-12-8(10)6-4-3-5-7(9)11;/h10H,2-6H2,1H3,(H2,9,11);1H/b10-8-;
InChIKeyWWCIEYACJBSDAM-DQMXGCRQSA-N
MW208.69 g/mol
LogP1.47
Rot. Bonds6

About ethyl 6-amino-6-oxohexanimidate;hydrochloride

ethyl 6-amino-6-oxohexanimidate;hydrochloride (PubChem CID 87460116) has the molecular formula C8H17ClN2O2 and a molecular weight of 208.69 g/mol. Its IUPAC name is ethyl 6-amino-6-oxohexanimidate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-amino-6-oxohexanimidate;hydrochloride
PubChem CID87460116
Molecular FormulaC8H17ClN2O2
Molecular Weight208.69 g/mol
Exact Mass208.10
IUPAC Nameethyl 6-amino-6-oxohexanimidate;hydrochloride
SMILESCl.[H]/N=C(/CCCCC(N)=O)OCC
InChIInChI=1S/C8H16N2O2.ClH/c1-2-12-8(10)6-4-3-5-7(9)11;/h10H,2-6H2,1H3,(H2,9,11);1H/b10-8-;
InChIKeyWWCIEYACJBSDAM-DQMXGCRQSA-N
XLogP1.47
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 75357912
ethyl 5-chloropentanimidate
CID 13163353
ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride
CID 160619856
heptyl octanimidate
CID 18721401
hexanediamide;methoxymethane
CID 87287786
5-iminoheptanamide
CID 123928104
methyl 8-imino-8-methoxyoctanoate;hydrochloride
CID 87545938
octadecanamide;hydrochloride
CID 87891779
ethyl 2-amino-2-iminoacetate
CID 19017716
ethyl 3-phenoxypropanimidate
CID 55267889
ethyl 2-chlorooxyethanimidate
CID 87297173
hexanediamide;hydrazine
CID 160978463

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-6-oxohexanimidate;hydrochloride?
The IUPAC name of ethyl 6-amino-6-oxohexanimidate;hydrochloride (CID 87460116) is ethyl 6-amino-6-oxohexanimidate;hydrochloride.
What is the SMILES notation for ethyl 6-amino-6-oxohexanimidate;hydrochloride?
The canonical SMILES for ethyl 6-amino-6-oxohexanimidate;hydrochloride is Cl.[H]/N=C(/CCCCC(N)=O)OCC.
What is the InChIKey of ethyl 6-amino-6-oxohexanimidate;hydrochloride?
The InChIKey is WWCIEYACJBSDAM-DQMXGCRQSA-N. The full InChI is InChI=1S/C8H16N2O2.ClH/c1-2-12-8(10)6-4-3-5-7(9)11;/h10H,2-6H2,1H3,(H2,9,11);1H/b10-8-;.
What are the key properties of ethyl 6-amino-6-oxohexanimidate;hydrochloride?
ethyl 6-amino-6-oxohexanimidate;hydrochloride has a molecular weight of 208.69 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-6-oxohexanimidate;hydrochloride is sourced from PubChem (CID 87460116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).