4-methylcyclohexa-2,5-diene-1-carboxamide

C8H11NO — CID 45084042

IUPAC4-methylcyclohexa-2,5-diene-1-carboxamide
SMILESCC1C=CC(C(N)=O)C=C1
InChIInChI=1S/C8H11NO/c1-6-2-4-7(5-3-6)8(9)10/h2-7H,1H3,(H2,9,10)
InChIKeyIOJKOSWANONVIM-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.85
Rot. Bonds1

About 4-methylcyclohexa-2,5-diene-1-carboxamide

4-methylcyclohexa-2,5-diene-1-carboxamide (PubChem CID 45084042) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 4-methylcyclohexa-2,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-methylcyclohexa-2,5-diene-1-carboxamide
PubChem CID45084042
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name4-methylcyclohexa-2,5-diene-1-carboxamide
SMILESCC1C=CC(C(N)=O)C=C1
InChIInChI=1S/C8H11NO/c1-6-2-4-7(5-3-6)8(9)10/h2-7H,1H3,(H2,9,10)
InChIKeyIOJKOSWANONVIM-UHFFFAOYSA-N
XLogP0.85
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylcyclohexa-2,5-diene-1-carboxamide?
The IUPAC name of 4-methylcyclohexa-2,5-diene-1-carboxamide (CID 45084042) is 4-methylcyclohexa-2,5-diene-1-carboxamide.
What is the SMILES notation for 4-methylcyclohexa-2,5-diene-1-carboxamide?
The canonical SMILES for 4-methylcyclohexa-2,5-diene-1-carboxamide is CC1C=CC(C(N)=O)C=C1.
What is the InChIKey of 4-methylcyclohexa-2,5-diene-1-carboxamide?
The InChIKey is IOJKOSWANONVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-6-2-4-7(5-3-6)8(9)10/h2-7H,1H3,(H2,9,10).
What are the key properties of 4-methylcyclohexa-2,5-diene-1-carboxamide?
4-methylcyclohexa-2,5-diene-1-carboxamide has a molecular weight of 137.18 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclohexa-2,5-diene-1-carboxamide is sourced from PubChem (CID 45084042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).