cyclohexa-1,5-dien-1-yl 2-(diaminomethylideneamino)acetate

C9H13N3O2 — CID 174379121

IUPACcyclohexa-1,5-dien-1-yl 2-(diaminomethylideneamino)acetate
SMILESNC(N)=NCC(=O)OC1=CCCC=C1
InChIInChI=1S/C9H13N3O2/c10-9(11)12-6-8(13)14-7-4-2-1-3-5-7/h2,4-5H,1,3,6H2,(H4,10,11,12)
InChIKeyOYLIDLZQOHUNGB-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.04
Rot. Bonds3

About cyclohexa-1,5-dien-1-yl 2-(diaminomethylideneamino)acetate

cyclohexa-1,5-dien-1-yl 2-(diaminomethylideneamino)acetate (PubChem CID 174379121) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl 2-(diaminomethylideneamino)acetate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl 2-(diaminomethylideneamino)acetate
PubChem CID174379121
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Namecyclohexa-1,5-dien-1-yl 2-(diaminomethylideneamino)acetate
SMILESNC(N)=NCC(=O)OC1=CCCC=C1
InChIInChI=1S/C9H13N3O2/c10-9(11)12-6-8(13)14-7-4-2-1-3-5-7/h2,4-5H,1,3,6H2,(H4,10,11,12)
InChIKeyOYLIDLZQOHUNGB-UHFFFAOYSA-N
XLogP0.04
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl 2-(diaminomethylideneamino)acetate?
The IUPAC name of cyclohexa-1,5-dien-1-yl 2-(diaminomethylideneamino)acetate (CID 174379121) is cyclohexa-1,5-dien-1-yl 2-(diaminomethylideneamino)acetate.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl 2-(diaminomethylideneamino)acetate?
The canonical SMILES for cyclohexa-1,5-dien-1-yl 2-(diaminomethylideneamino)acetate is NC(N)=NCC(=O)OC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl 2-(diaminomethylideneamino)acetate?
The InChIKey is OYLIDLZQOHUNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c10-9(11)12-6-8(13)14-7-4-2-1-3-5-7/h2,4-5H,1,3,6H2,(H4,10,11,12).
What are the key properties of cyclohexa-1,5-dien-1-yl 2-(diaminomethylideneamino)acetate?
cyclohexa-1,5-dien-1-yl 2-(diaminomethylideneamino)acetate has a molecular weight of 195.22 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl 2-(diaminomethylideneamino)acetate is sourced from PubChem (CID 174379121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).