ethyl carbamate;ethyl N-(diaminomethylidene)carbamate

C7H16N4O4 — CID 87829769

IUPACethyl carbamate;ethyl N-(diaminomethylidene)carbamate
SMILESCCOC(=O)N=C(N)N.CCOC(N)=O
InChIInChI=1S/C4H9N3O2.C3H7NO2/c1-2-9-4(8)7-3(5)6;1-2-6-3(4)5/h2H2,1H3,(H4,5,6,7,8);2H2,1H3,(H2,4,5)
InChIKeyOCESUKGAYWNPHJ-UHFFFAOYSA-N
MW220.23 g/mol
LogP-0.48
Rot. Bonds2

About ethyl carbamate;ethyl N-(diaminomethylidene)carbamate

ethyl carbamate;ethyl N-(diaminomethylidene)carbamate (PubChem CID 87829769) has the molecular formula C7H16N4O4 and a molecular weight of 220.23 g/mol. Its IUPAC name is ethyl carbamate;ethyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Nameethyl carbamate;ethyl N-(diaminomethylidene)carbamate
PubChem CID87829769
Molecular FormulaC7H16N4O4
Molecular Weight220.23 g/mol
Exact Mass220.12
IUPAC Nameethyl carbamate;ethyl N-(diaminomethylidene)carbamate
SMILESCCOC(=O)N=C(N)N.CCOC(N)=O
InChIInChI=1S/C4H9N3O2.C3H7NO2/c1-2-9-4(8)7-3(5)6;1-2-6-3(4)5/h2H2,1H3,(H4,5,6,7,8);2H2,1H3,(H2,4,5)
InChIKeyOCESUKGAYWNPHJ-UHFFFAOYSA-N
XLogP-0.48
TPSA143.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 ethyl carbamate;ethyl N-(diaminomethylidene)carbamate?
The IUPAC name of ethyl carbamate;ethyl N-(diaminomethylidene)carbamate (CID 87829769) is ethyl carbamate;ethyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for ethyl carbamate;ethyl N-(diaminomethylidene)carbamate?
The canonical SMILES for ethyl carbamate;ethyl N-(diaminomethylidene)carbamate is CCOC(=O)N=C(N)N.CCOC(N)=O.
What is the InChIKey of ethyl carbamate;ethyl N-(diaminomethylidene)carbamate?
The InChIKey is OCESUKGAYWNPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O2.C3H7NO2/c1-2-9-4(8)7-3(5)6;1-2-6-3(4)5/h2H2,1H3,(H4,5,6,7,8);2H2,1H3,(H2,4,5).
What are the key properties of ethyl carbamate;ethyl N-(diaminomethylidene)carbamate?
ethyl carbamate;ethyl N-(diaminomethylidene)carbamate has a molecular weight of 220.23 g/mol, XLogP of -0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbamate;ethyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 87829769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).