[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 2-methylpropyl carbonate

C8H11N3O4 — CID 88659258

IUPAC[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 2-methylpropyl carbonate
SMILESCC(C)COC(=O)O/N=C(\C#N)C(N)=O
InChIInChI=1S/C8H11N3O4/c1-5(2)4-14-8(13)15-11-6(3-9)7(10)12/h5H,4H2,1-2H3,(H2,10,12)/b11-6+
InChIKeyRBLQMAMPPCPBKT-IZZDOVSWSA-N
MW213.19 g/mol
LogP0.16
Rot. Bonds4

About [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 2-methylpropyl carbonate

[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 2-methylpropyl carbonate (PubChem CID 88659258) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 2-methylpropyl carbonate.

Molecular Properties

Compound Name[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 2-methylpropyl carbonate
PubChem CID88659258
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 2-methylpropyl carbonate
SMILESCC(C)COC(=O)O/N=C(\C#N)C(N)=O
InChIInChI=1S/C8H11N3O4/c1-5(2)4-14-8(13)15-11-6(3-9)7(10)12/h5H,4H2,1-2H3,(H2,10,12)/b11-6+
InChIKeyRBLQMAMPPCPBKT-IZZDOVSWSA-N
XLogP0.16
TPSA114.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 2-methylpropyl carbonate?
The IUPAC name of [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 2-methylpropyl carbonate (CID 88659258) is [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 2-methylpropyl carbonate.
What is the SMILES notation for [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 2-methylpropyl carbonate?
The canonical SMILES for [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 2-methylpropyl carbonate is CC(C)COC(=O)O/N=C(\C#N)C(N)=O.
What is the InChIKey of [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 2-methylpropyl carbonate?
The InChIKey is RBLQMAMPPCPBKT-IZZDOVSWSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-5(2)4-14-8(13)15-11-6(3-9)7(10)12/h5H,4H2,1-2H3,(H2,10,12)/b11-6+.
What are the key properties of [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 2-methylpropyl carbonate?
[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 2-methylpropyl carbonate has a molecular weight of 213.19 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 2-methylpropyl carbonate is sourced from PubChem (CID 88659258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).