4-formyl-N-[(E)-pent-3-enyl]cyclohexa-1,5-diene-1-carboxamide

C13H17NO2 — CID 134549373

IUPAC4-formyl-N-[(E)-pent-3-enyl]cyclohexa-1,5-diene-1-carboxamide
SMILESC/C=C/CCNC(=O)C1=CCC(C=O)C=C1
InChIInChI=1S/C13H17NO2/c1-2-3-4-9-14-13(16)12-7-5-11(10-15)6-8-12/h2-3,5,7-8,10-11H,4,6,9H2,1H3,(H,14,16)/b3-2+
InChIKeyWNOFWNQLBMQKFH-NSCUHMNNSA-N
MW219.28 g/mol
LogP1.77
Rot. Bonds5

About 4-formyl-N-[(E)-pent-3-enyl]cyclohexa-1,5-diene-1-carboxamide

4-formyl-N-[(E)-pent-3-enyl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 134549373) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-formyl-N-[(E)-pent-3-enyl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-formyl-N-[(E)-pent-3-enyl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID134549373
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-formyl-N-[(E)-pent-3-enyl]cyclohexa-1,5-diene-1-carboxamide
SMILESC/C=C/CCNC(=O)C1=CCC(C=O)C=C1
InChIInChI=1S/C13H17NO2/c1-2-3-4-9-14-13(16)12-7-5-11(10-15)6-8-12/h2-3,5,7-8,10-11H,4,6,9H2,1H3,(H,14,16)/b3-2+
InChIKeyWNOFWNQLBMQKFH-NSCUHMNNSA-N
XLogP1.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-formyl-N-[(E)-pent-3-enyl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-formyl-N-[(E)-pent-3-enyl]cyclohexa-1,5-diene-1-carboxamide (CID 134549373) is 4-formyl-N-[(E)-pent-3-enyl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-formyl-N-[(E)-pent-3-enyl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-formyl-N-[(E)-pent-3-enyl]cyclohexa-1,5-diene-1-carboxamide is C/C=C/CCNC(=O)C1=CCC(C=O)C=C1.
What is the InChIKey of 4-formyl-N-[(E)-pent-3-enyl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is WNOFWNQLBMQKFH-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-3-4-9-14-13(16)12-7-5-11(10-15)6-8-12/h2-3,5,7-8,10-11H,4,6,9H2,1H3,(H,14,16)/b3-2+.
What are the key properties of 4-formyl-N-[(E)-pent-3-enyl]cyclohexa-1,5-diene-1-carboxamide?
4-formyl-N-[(E)-pent-3-enyl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 219.28 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-N-[(E)-pent-3-enyl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 134549373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).