dipropyl (Z)-3-amino-2-cyano-4-diazopent-2-enedioate

C12H16N4O4 — CID 154926265

IUPACdipropyl (Z)-3-amino-2-cyano-4-diazopent-2-enedioate
SMILESCCCOC(=O)C(=[N+]=[N-])/C(N)=C(\C#N)C(=O)OCCC
InChIInChI=1S/C12H16N4O4/c1-3-5-19-11(17)8(7-13)9(14)10(16-15)12(18)20-6-4-2/h3-6,14H2,1-2H3/b9-8-
InChIKeyXVLCMCVYMFHKKR-HJWRWDBZSA-N
MW280.28 g/mol
LogP0.30
Rot. Bonds7

About dipropyl (Z)-3-amino-2-cyano-4-diazopent-2-enedioate

dipropyl (Z)-3-amino-2-cyano-4-diazopent-2-enedioate (PubChem CID 154926265) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is dipropyl (Z)-3-amino-2-cyano-4-diazopent-2-enedioate.

Molecular Properties

Compound Namedipropyl (Z)-3-amino-2-cyano-4-diazopent-2-enedioate
PubChem CID154926265
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Namedipropyl (Z)-3-amino-2-cyano-4-diazopent-2-enedioate
SMILESCCCOC(=O)C(=[N+]=[N-])/C(N)=C(\C#N)C(=O)OCCC
InChIInChI=1S/C12H16N4O4/c1-3-5-19-11(17)8(7-13)9(14)10(16-15)12(18)20-6-4-2/h3-6,14H2,1-2H3/b9-8-
InChIKeyXVLCMCVYMFHKKR-HJWRWDBZSA-N
XLogP0.30
TPSA138.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dipropyl (Z)-3-amino-2-cyano-4-diazopent-2-enedioate?
The IUPAC name of dipropyl (Z)-3-amino-2-cyano-4-diazopent-2-enedioate (CID 154926265) is dipropyl (Z)-3-amino-2-cyano-4-diazopent-2-enedioate.
What is the SMILES notation for dipropyl (Z)-3-amino-2-cyano-4-diazopent-2-enedioate?
The canonical SMILES for dipropyl (Z)-3-amino-2-cyano-4-diazopent-2-enedioate is CCCOC(=O)C(=[N+]=[N-])/C(N)=C(\C#N)C(=O)OCCC.
What is the InChIKey of dipropyl (Z)-3-amino-2-cyano-4-diazopent-2-enedioate?
The InChIKey is XVLCMCVYMFHKKR-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-3-5-19-11(17)8(7-13)9(14)10(16-15)12(18)20-6-4-2/h3-6,14H2,1-2H3/b9-8-.
What are the key properties of dipropyl (Z)-3-amino-2-cyano-4-diazopent-2-enedioate?
dipropyl (Z)-3-amino-2-cyano-4-diazopent-2-enedioate has a molecular weight of 280.28 g/mol, XLogP of 0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl (Z)-3-amino-2-cyano-4-diazopent-2-enedioate is sourced from PubChem (CID 154926265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).