azane;ethenyl 2-(diaminomethylideneamino)but-3-enoate

C7H20N6O2 — CID 174932643

IUPACazane;ethenyl 2-(diaminomethylideneamino)but-3-enoate
SMILESC=COC(=O)C(C=C)N=C(N)N.N.N.N
InChIInChI=1S/C7H11N3O2.3H3N/c1-3-5(10-7(8)9)6(11)12-4-2;;;/h3-5H,1-2H2,(H4,8,9,10);3*1H3
InChIKeyHMFAVOPTJGJRTL-UHFFFAOYSA-N
MW220.28 g/mol
LogP-0.01
Rot. Bonds4

About azane;ethenyl 2-(diaminomethylideneamino)but-3-enoate

azane;ethenyl 2-(diaminomethylideneamino)but-3-enoate (PubChem CID 174932643) has the molecular formula C7H20N6O2 and a molecular weight of 220.28 g/mol. Its IUPAC name is azane;ethenyl 2-(diaminomethylideneamino)but-3-enoate.

Molecular Properties

Compound Nameazane;ethenyl 2-(diaminomethylideneamino)but-3-enoate
PubChem CID174932643
Molecular FormulaC7H20N6O2
Molecular Weight220.28 g/mol
Exact Mass220.16
IUPAC Nameazane;ethenyl 2-(diaminomethylideneamino)but-3-enoate
SMILESC=COC(=O)C(C=C)N=C(N)N.N.N.N
InChIInChI=1S/C7H11N3O2.3H3N/c1-3-5(10-7(8)9)6(11)12-4-2;;;/h3-5H,1-2H2,(H4,8,9,10);3*1H3
InChIKeyHMFAVOPTJGJRTL-UHFFFAOYSA-N
XLogP-0.01
TPSA195.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(diaminomethylideneamino)-4-ethenoxy-4-oxobutanoic acid
CID 174359279
ethenyl 2,2-dihydroxyacetate
CID 172859398
ethenyl 2-aminopropanoate
CID 23374910
sodium;ethenyl carbamate;hydride
CID 174882073
3-ethenoxy-2-methyl-3-oxopropanoic acid
CID 139933111
azane;chloromethyl ethenyl carbonate
CID 174846723
ethenyl 3-chloro-2-(1-chloroethenyl)but-3-enoate
CID 174935950
ethenyl prop-2-enoate;urea
CID 146453811
ethenyl 2,2-diacetyloxyacetate
CID 88828479
ethenyl (E)-hex-4-enoate
CID 87134137
2,2-difluoroethyl ethenyl carbonate
CID 87091206
ethenyl 3,3,3-trifluoro-2-methylpropanoate
CID 174926990

Frequently Asked Questions

What is the IUPAC name of azane;ethenyl 2-(diaminomethylideneamino)but-3-enoate?
The IUPAC name of azane;ethenyl 2-(diaminomethylideneamino)but-3-enoate (CID 174932643) is azane;ethenyl 2-(diaminomethylideneamino)but-3-enoate.
What is the SMILES notation for azane;ethenyl 2-(diaminomethylideneamino)but-3-enoate?
The canonical SMILES for azane;ethenyl 2-(diaminomethylideneamino)but-3-enoate is C=COC(=O)C(C=C)N=C(N)N.N.N.N.
What is the InChIKey of azane;ethenyl 2-(diaminomethylideneamino)but-3-enoate?
The InChIKey is HMFAVOPTJGJRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2.3H3N/c1-3-5(10-7(8)9)6(11)12-4-2;;;/h3-5H,1-2H2,(H4,8,9,10);3*1H3.
What are the key properties of azane;ethenyl 2-(diaminomethylideneamino)but-3-enoate?
azane;ethenyl 2-(diaminomethylideneamino)but-3-enoate has a molecular weight of 220.28 g/mol, XLogP of -0.01, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethenyl 2-(diaminomethylideneamino)but-3-enoate is sourced from PubChem (CID 174932643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).