1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide

C12H16N2O2 — CID 143768572

IUPAC1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide
SMILESC=C/C=C(\C=C)NC(=O)C1(C(=O)NC)CC1
InChIInChI=1S/C12H16N2O2/c1-4-6-9(5-2)14-11(16)12(7-8-12)10(15)13-3/h4-6H,1-2,7-8H2,3H3,(H,13,15)(H,14,16)/b9-6+
InChIKeyWXQCOSONZGUFLP-RMKNXTFCSA-N
MW220.27 g/mol
LogP0.88
Rot. Bonds5

About 1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide

1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide (PubChem CID 143768572) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide
PubChem CID143768572
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide
SMILESC=C/C=C(\C=C)NC(=O)C1(C(=O)NC)CC1
InChIInChI=1S/C12H16N2O2/c1-4-6-9(5-2)14-11(16)12(7-8-12)10(15)13-3/h4-6H,1-2,7-8H2,3H3,(H,13,15)(H,14,16)/b9-6+
InChIKeyWXQCOSONZGUFLP-RMKNXTFCSA-N
XLogP0.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide (CID 143768572) is 1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide is C=C/C=C(\C=C)NC(=O)C1(C(=O)NC)CC1.
What is the InChIKey of 1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide?
The InChIKey is WXQCOSONZGUFLP-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-4-6-9(5-2)14-11(16)12(7-8-12)10(15)13-3/h4-6H,1-2,7-8H2,3H3,(H,13,15)(H,14,16)/b9-6+.
What are the key properties of 1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide?
1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide has a molecular weight of 220.27 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 143768572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).