1,3-dimethylcyclohepta-2,4,6-triene-1-carboxamide

C10H13NO — CID 45084020

IUPAC1,3-dimethylcyclohepta-2,4,6-triene-1-carboxamide
SMILESCC1=CC(C)(C(N)=O)C=CC=C1
InChIInChI=1S/C10H13NO/c1-8-5-3-4-6-10(2,7-8)9(11)12/h3-7H,1-2H3,(H2,11,12)
InChIKeyMCEWOPKHCYERGO-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.55
Rot. Bonds1

About 1,3-dimethylcyclohepta-2,4,6-triene-1-carboxamide

1,3-dimethylcyclohepta-2,4,6-triene-1-carboxamide (PubChem CID 45084020) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1,3-dimethylcyclohepta-2,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name1,3-dimethylcyclohepta-2,4,6-triene-1-carboxamide
PubChem CID45084020
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1,3-dimethylcyclohepta-2,4,6-triene-1-carboxamide
SMILESCC1=CC(C)(C(N)=O)C=CC=C1
InChIInChI=1S/C10H13NO/c1-8-5-3-4-6-10(2,7-8)9(11)12/h3-7H,1-2H3,(H2,11,12)
InChIKeyMCEWOPKHCYERGO-UHFFFAOYSA-N
XLogP1.55
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methyl-2,5-cyclohexadiene-1-carboxamide
CID 91614490
Cyclohepta-2,4,6-triene-1-carboxamide
CID 12673770
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CID 129861532
(E)-2,2-dimethylpent-3-enamide
CID 10351711
(3E,5E)-2-methylocta-3,5,7-trienamide
CID 17917293
(3E,5E)-2-methylidenehepta-3,5-dienamide
CID 20571175
4-Methyl-2-propan-2-ylidenepent-3-enamide
CID 24977608
Cyclohepta-1,3,6-triene-1-carboxamide
CID 53421645
Cyclohepta-1,4,6-triene-1-carboxamide
CID 53427837
2-Methylhepta-2,4-dienamide
CID 57222173
(E)-2,2,5-trimethylhex-3-enamide
CID 59495924
Acetylazanide;methylbenzene;yttrium
CID 59870135

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylcyclohepta-2,4,6-triene-1-carboxamide?
The IUPAC name of 1,3-dimethylcyclohepta-2,4,6-triene-1-carboxamide (CID 45084020) is 1,3-dimethylcyclohepta-2,4,6-triene-1-carboxamide.
What is the SMILES notation for 1,3-dimethylcyclohepta-2,4,6-triene-1-carboxamide?
The canonical SMILES for 1,3-dimethylcyclohepta-2,4,6-triene-1-carboxamide is CC1=CC(C)(C(N)=O)C=CC=C1.
What is the InChIKey of 1,3-dimethylcyclohepta-2,4,6-triene-1-carboxamide?
The InChIKey is MCEWOPKHCYERGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-8-5-3-4-6-10(2,7-8)9(11)12/h3-7H,1-2H3,(H2,11,12).
What are the key properties of 1,3-dimethylcyclohepta-2,4,6-triene-1-carboxamide?
1,3-dimethylcyclohepta-2,4,6-triene-1-carboxamide has a molecular weight of 163.22 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylcyclohepta-2,4,6-triene-1-carboxamide is sourced from PubChem (CID 45084020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).