methyl 6-[[(2-amino-1-cyano-2-oxoethylidene)amino]oxycarbonylamino]hexanoate

C11H16N4O5 — CID 54114401

IUPACmethyl 6-[[(2-amino-1-cyano-2-oxoethylidene)amino]oxycarbonylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)ON=C(C#N)C(N)=O
InChIInChI=1S/C11H16N4O5/c1-19-9(16)5-3-2-4-6-14-11(18)20-15-8(7-12)10(13)17/h2-6H2,1H3,(H2,13,17)(H,14,18)
InChIKeyNJINOMJPIZWCSJ-UHFFFAOYSA-N
MW284.27 g/mol
LogP-0.19
Rot. Bonds8

About methyl 6-[[(2-amino-1-cyano-2-oxoethylidene)amino]oxycarbonylamino]hexanoate

methyl 6-[[(2-amino-1-cyano-2-oxoethylidene)amino]oxycarbonylamino]hexanoate (PubChem CID 54114401) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is methyl 6-[[(2-amino-1-cyano-2-oxoethylidene)amino]oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2-amino-1-cyano-2-oxoethylidene)amino]oxycarbonylamino]hexanoate
PubChem CID54114401
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Namemethyl 6-[[(2-amino-1-cyano-2-oxoethylidene)amino]oxycarbonylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)ON=C(C#N)C(N)=O
InChIInChI=1S/C11H16N4O5/c1-19-9(16)5-3-2-4-6-14-11(18)20-15-8(7-12)10(13)17/h2-6H2,1H3,(H2,13,17)(H,14,18)
InChIKeyNJINOMJPIZWCSJ-UHFFFAOYSA-N
XLogP-0.19
TPSA143.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 6-[[(2-amino-1-cyano-2-oxoethylidene)amino]oxycarbonylamino]hexanoate with MolForge

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Related Compounds

methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate
CID 22088707
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
methane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide
CID 158570553
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 6-(2-aminopropanoylamino)hexanoate;hydrochloride
CID 119269481
methyl 16-cyanohexadecanoate
CID 86171484
(butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate
CID 153406535
methyl 7-(2-cyanopropan-2-ylamino)heptanoate
CID 25133168
methyl 7-[(1-aminocyclopropanecarbonyl)amino]heptanoate
CID 119701294
methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111883522

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2-amino-1-cyano-2-oxoethylidene)amino]oxycarbonylamino]hexanoate?
The IUPAC name of methyl 6-[[(2-amino-1-cyano-2-oxoethylidene)amino]oxycarbonylamino]hexanoate (CID 54114401) is methyl 6-[[(2-amino-1-cyano-2-oxoethylidene)amino]oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl 6-[[(2-amino-1-cyano-2-oxoethylidene)amino]oxycarbonylamino]hexanoate?
The canonical SMILES for methyl 6-[[(2-amino-1-cyano-2-oxoethylidene)amino]oxycarbonylamino]hexanoate is COC(=O)CCCCCNC(=O)ON=C(C#N)C(N)=O.
What is the InChIKey of methyl 6-[[(2-amino-1-cyano-2-oxoethylidene)amino]oxycarbonylamino]hexanoate?
The InChIKey is NJINOMJPIZWCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-19-9(16)5-3-2-4-6-14-11(18)20-15-8(7-12)10(13)17/h2-6H2,1H3,(H2,13,17)(H,14,18).
What are the key properties of methyl 6-[[(2-amino-1-cyano-2-oxoethylidene)amino]oxycarbonylamino]hexanoate?
methyl 6-[[(2-amino-1-cyano-2-oxoethylidene)amino]oxycarbonylamino]hexanoate has a molecular weight of 284.27 g/mol, XLogP of -0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2-amino-1-cyano-2-oxoethylidene)amino]oxycarbonylamino]hexanoate is sourced from PubChem (CID 54114401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).