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

C13H20N2O2 — CID 143768486

IUPACethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide
SMILESC=C/C=C(\C=C)NC(=O)C1(C(N)=O)CC1.CC
InChIInChI=1S/C11H14N2O2.C2H6/c1-3-5-8(4-2)13-10(15)11(6-7-11)9(12)14;1-2/h3-5H,1-2,6-7H2,(H2,12,14)(H,13,15);1-2H3/b8-5+;
InChIKeyFFFBBTSASBRARA-HAAWTFQLSA-N
MW236.31 g/mol
LogP1.65
Rot. Bonds5

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

ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide (PubChem CID 143768486) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Nameethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide
PubChem CID143768486
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nameethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide
SMILESC=C/C=C(\C=C)NC(=O)C1(C(N)=O)CC1.CC
InChIInChI=1S/C11H14N2O2.C2H6/c1-3-5-8(4-2)13-10(15)11(6-7-11)9(12)14;1-2/h3-5H,1-2,6-7H2,(H2,12,14)(H,13,15);1-2H3/b8-5+;
InChIKeyFFFBBTSASBRARA-HAAWTFQLSA-N
XLogP1.65
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.65
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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Related Compounds

[(3E)-hexa-1,3,5-trien-3-yl]urea
CID 143228458
N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane
CID 143474945
1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2,2,4,4-tetramethylcyclobutyl)urea
CID 166980964
N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;molecular hydrogen
CID 143474971
N-hexa-1,3,5-trien-3-ylpiperidine-4-carboxamide
CID 123538587
N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide
CID 143389329
1-N'-[(1E)-1-fluorobuta-1,3-dien-2-yl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 129171820
ethane;methane;[(2E)-1-methyliminopenta-2,4-dien-2-yl]urea;molecular hydrogen
CID 143290787
1-N'-[(2E)-penta-2,4-dien-2-yl]-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 175630260
ethane;1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 142389923
3-amino-4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]butanamide
CID 143657670
ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine-3-carboxamide
CID 142302144

Frequently Asked Questions

What is the IUPAC name of ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide (CID 143768486) is ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide is C=C/C=C(\C=C)NC(=O)C1(C(N)=O)CC1.CC.
What is the InChIKey of ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide?
The InChIKey is FFFBBTSASBRARA-HAAWTFQLSA-N. The full InChI is InChI=1S/C11H14N2O2.C2H6/c1-3-5-8(4-2)13-10(15)11(6-7-11)9(12)14;1-2/h3-5H,1-2,6-7H2,(H2,12,14)(H,13,15);1-2H3/b8-5+;.
What are the key properties of ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide?
ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide has a molecular weight of 236.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 143768486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).