ethoxycarbonyl 2-(diaminomethylideneamino)acetate

C6H11N3O4 — CID 174637837

IUPACethoxycarbonyl 2-(diaminomethylideneamino)acetate
SMILESCCOC(=O)OC(=O)CN=C(N)N
InChIInChI=1S/C6H11N3O4/c1-2-12-6(11)13-4(10)3-9-5(7)8/h2-3H2,1H3,(H4,7,8,9)
InChIKeyQWIGJWPPBUROMK-UHFFFAOYSA-N
MW189.17 g/mol
LogP-1.04
Rot. Bonds3

About ethoxycarbonyl 2-(diaminomethylideneamino)acetate

ethoxycarbonyl 2-(diaminomethylideneamino)acetate (PubChem CID 174637837) has the molecular formula C6H11N3O4 and a molecular weight of 189.17 g/mol. Its IUPAC name is ethoxycarbonyl 2-(diaminomethylideneamino)acetate.

Molecular Properties

Compound Nameethoxycarbonyl 2-(diaminomethylideneamino)acetate
PubChem CID174637837
Molecular FormulaC6H11N3O4
Molecular Weight189.17 g/mol
Exact Mass189.07
IUPAC Nameethoxycarbonyl 2-(diaminomethylideneamino)acetate
SMILESCCOC(=O)OC(=O)CN=C(N)N
InChIInChI=1S/C6H11N3O4/c1-2-12-6(11)13-4(10)3-9-5(7)8/h2-3H2,1H3,(H4,7,8,9)
InChIKeyQWIGJWPPBUROMK-UHFFFAOYSA-N
XLogP-1.04
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1-aminoethylideneamino)acetate
CID 82651381
ethoxycarbonyl 2-fluoroacetate;palladium
CID 174611584
bis(ethoxycarbonyl) octanedioate
CID 175404466
ethoxycarbonyl 2-amino-2-oxoacetate
CID 174250262
2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid
CID 175207726
ethoxycarbonyl acetate
CID 169432619
dimethylcarbamoyl ethyl carbonate
CID 139667668
ethoxycarbonyl 2,2-diethylbutanoate
CID 174363813
CID 175796855
CID 175796855
ethyl 2-[[amino(hydrazinyl)methylidene]amino]acetate
CID 64868821
ethoxycarbonyl 2-(propan-2-ylamino)acetate
CID 174827011
magnesium;diethyl carbonate;hydride
CID 173249173

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl 2-(diaminomethylideneamino)acetate?
The IUPAC name of ethoxycarbonyl 2-(diaminomethylideneamino)acetate (CID 174637837) is ethoxycarbonyl 2-(diaminomethylideneamino)acetate.
What is the SMILES notation for ethoxycarbonyl 2-(diaminomethylideneamino)acetate?
The canonical SMILES for ethoxycarbonyl 2-(diaminomethylideneamino)acetate is CCOC(=O)OC(=O)CN=C(N)N.
What is the InChIKey of ethoxycarbonyl 2-(diaminomethylideneamino)acetate?
The InChIKey is QWIGJWPPBUROMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O4/c1-2-12-6(11)13-4(10)3-9-5(7)8/h2-3H2,1H3,(H4,7,8,9).
What are the key properties of ethoxycarbonyl 2-(diaminomethylideneamino)acetate?
ethoxycarbonyl 2-(diaminomethylideneamino)acetate has a molecular weight of 189.17 g/mol, XLogP of -1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl 2-(diaminomethylideneamino)acetate is sourced from PubChem (CID 174637837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).