methyl (2E,4E)-2-ethenyl-4-[(methylidenecarbamoylamino)carbamoyl]hepta-2,4,6-trienoate

C13H15N3O4 — CID 126762854

IUPACmethyl (2E,4E)-2-ethenyl-4-[(methylidenecarbamoylamino)carbamoyl]hepta-2,4,6-trienoate
SMILESC=C/C=C(\C=C(/C=C)C(=O)OC)C(=O)NNC(=O)N=C
InChIInChI=1S/C13H15N3O4/c1-5-7-10(8-9(6-2)12(18)20-4)11(17)15-16-13(19)14-3/h5-8H,1-3H2,4H3,(H,15,17)(H,16,19)/b9-8+,10-7+
InChIKeyQNPRTUBCURLDIP-DGLUDJRXSA-N
MW277.28 g/mol
LogP0.83
Rot. Bonds5

About methyl (2E,4E)-2-ethenyl-4-[(methylidenecarbamoylamino)carbamoyl]hepta-2,4,6-trienoate

methyl (2E,4E)-2-ethenyl-4-[(methylidenecarbamoylamino)carbamoyl]hepta-2,4,6-trienoate (PubChem CID 126762854) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is methyl (2E,4E)-2-ethenyl-4-[(methylidenecarbamoylamino)carbamoyl]hepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-2-ethenyl-4-[(methylidenecarbamoylamino)carbamoyl]hepta-2,4,6-trienoate
PubChem CID126762854
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Namemethyl (2E,4E)-2-ethenyl-4-[(methylidenecarbamoylamino)carbamoyl]hepta-2,4,6-trienoate
SMILESC=C/C=C(\C=C(/C=C)C(=O)OC)C(=O)NNC(=O)N=C
InChIInChI=1S/C13H15N3O4/c1-5-7-10(8-9(6-2)12(18)20-4)11(17)15-16-13(19)14-3/h5-8H,1-3H2,4H3,(H,15,17)(H,16,19)/b9-8+,10-7+
InChIKeyQNPRTUBCURLDIP-DGLUDJRXSA-N
XLogP0.83
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-2-ethenyl-4-[(methylidenecarbamoylamino)carbamoyl]hepta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E)-2-ethenyl-4-[(methylidenecarbamoylamino)carbamoyl]hepta-2,4,6-trienoate (CID 126762854) is methyl (2E,4E)-2-ethenyl-4-[(methylidenecarbamoylamino)carbamoyl]hepta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E)-2-ethenyl-4-[(methylidenecarbamoylamino)carbamoyl]hepta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E)-2-ethenyl-4-[(methylidenecarbamoylamino)carbamoyl]hepta-2,4,6-trienoate is C=C/C=C(\C=C(/C=C)C(=O)OC)C(=O)NNC(=O)N=C.
What is the InChIKey of methyl (2E,4E)-2-ethenyl-4-[(methylidenecarbamoylamino)carbamoyl]hepta-2,4,6-trienoate?
The InChIKey is QNPRTUBCURLDIP-DGLUDJRXSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-5-7-10(8-9(6-2)12(18)20-4)11(17)15-16-13(19)14-3/h5-8H,1-3H2,4H3,(H,15,17)(H,16,19)/b9-8+,10-7+.
What are the key properties of methyl (2E,4E)-2-ethenyl-4-[(methylidenecarbamoylamino)carbamoyl]hepta-2,4,6-trienoate?
methyl (2E,4E)-2-ethenyl-4-[(methylidenecarbamoylamino)carbamoyl]hepta-2,4,6-trienoate has a molecular weight of 277.28 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-2-ethenyl-4-[(methylidenecarbamoylamino)carbamoyl]hepta-2,4,6-trienoate is sourced from PubChem (CID 126762854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).