bicyclo[4.1.0]hepta-1,3,5-triene;N-hydroxypent-4-enamide

C12H15NO2 — CID 22495458

IUPACbicyclo[4.1.0]hepta-1,3,5-triene;N-hydroxypent-4-enamide
SMILESC=CCCC(=O)NO.c1ccc2c(c1)C2
InChIInChI=1S/C7H6.C5H9NO2/c1-2-4-7-5-6(7)3-1;1-2-3-4-5(7)6-8/h1-4H,5H2;2,8H,1,3-4H2,(H,6,7)
InChIKeyOBLDNZXHAPPMIR-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.05
Rot. Bonds3

About bicyclo[4.1.0]hepta-1,3,5-triene;N-hydroxypent-4-enamide

bicyclo[4.1.0]hepta-1,3,5-triene;N-hydroxypent-4-enamide (PubChem CID 22495458) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is bicyclo[4.1.0]hepta-1,3,5-triene;N-hydroxypent-4-enamide.

Molecular Properties

Compound Namebicyclo[4.1.0]hepta-1,3,5-triene;N-hydroxypent-4-enamide
PubChem CID22495458
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namebicyclo[4.1.0]hepta-1,3,5-triene;N-hydroxypent-4-enamide
SMILESC=CCCC(=O)NO.c1ccc2c(c1)C2
InChIInChI=1S/C7H6.C5H9NO2/c1-2-4-7-5-6(7)3-1;1-2-3-4-5(7)6-8/h1-4H,5H2;2,8H,1,3-4H2,(H,6,7)
InChIKeyOBLDNZXHAPPMIR-UHFFFAOYSA-N
XLogP2.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[4.1.0]hepta-1,3,5-triene;N-hydroxypent-4-enamide?
The IUPAC name of bicyclo[4.1.0]hepta-1,3,5-triene;N-hydroxypent-4-enamide (CID 22495458) is bicyclo[4.1.0]hepta-1,3,5-triene;N-hydroxypent-4-enamide.
What is the SMILES notation for bicyclo[4.1.0]hepta-1,3,5-triene;N-hydroxypent-4-enamide?
The canonical SMILES for bicyclo[4.1.0]hepta-1,3,5-triene;N-hydroxypent-4-enamide is C=CCCC(=O)NO.c1ccc2c(c1)C2.
What is the InChIKey of bicyclo[4.1.0]hepta-1,3,5-triene;N-hydroxypent-4-enamide?
The InChIKey is OBLDNZXHAPPMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6.C5H9NO2/c1-2-4-7-5-6(7)3-1;1-2-3-4-5(7)6-8/h1-4H,5H2;2,8H,1,3-4H2,(H,6,7).
What are the key properties of bicyclo[4.1.0]hepta-1,3,5-triene;N-hydroxypent-4-enamide?
bicyclo[4.1.0]hepta-1,3,5-triene;N-hydroxypent-4-enamide has a molecular weight of 205.26 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.1.0]hepta-1,3,5-triene;N-hydroxypent-4-enamide is sourced from PubChem (CID 22495458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).