5-ethenyl-7-imino-5-methylcyclohepta-1,3-diene-1-carboxamide

C11H14N2O — CID 123200952

IUPAC5-ethenyl-7-imino-5-methylcyclohepta-1,3-diene-1-carboxamide
SMILES[H]/N=C1\CC(C)(C=C)C=CC=C1C(N)=O
InChIInChI=1S/C11H14N2O/c1-3-11(2)6-4-5-8(10(13)14)9(12)7-11/h3-6,12H,1,7H2,2H3,(H2,13,14)/b12-9+
InChIKeyGBPUSNINMKAJED-FMIVXFBMSA-N
MW190.25 g/mol
LogP1.57
Rot. Bonds2

About 5-ethenyl-7-imino-5-methylcyclohepta-1,3-diene-1-carboxamide

5-ethenyl-7-imino-5-methylcyclohepta-1,3-diene-1-carboxamide (PubChem CID 123200952) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 5-ethenyl-7-imino-5-methylcyclohepta-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-ethenyl-7-imino-5-methylcyclohepta-1,3-diene-1-carboxamide
PubChem CID123200952
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name5-ethenyl-7-imino-5-methylcyclohepta-1,3-diene-1-carboxamide
SMILES[H]/N=C1\CC(C)(C=C)C=CC=C1C(N)=O
InChIInChI=1S/C11H14N2O/c1-3-11(2)6-4-5-8(10(13)14)9(12)7-11/h3-6,12H,1,7H2,2H3,(H2,13,14)/b12-9+
InChIKeyGBPUSNINMKAJED-FMIVXFBMSA-N
XLogP1.57
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-7-imino-5-methylcyclohepta-1,3-diene-1-carboxamide?
The IUPAC name of 5-ethenyl-7-imino-5-methylcyclohepta-1,3-diene-1-carboxamide (CID 123200952) is 5-ethenyl-7-imino-5-methylcyclohepta-1,3-diene-1-carboxamide.
What is the SMILES notation for 5-ethenyl-7-imino-5-methylcyclohepta-1,3-diene-1-carboxamide?
The canonical SMILES for 5-ethenyl-7-imino-5-methylcyclohepta-1,3-diene-1-carboxamide is [H]/N=C1\CC(C)(C=C)C=CC=C1C(N)=O.
What is the InChIKey of 5-ethenyl-7-imino-5-methylcyclohepta-1,3-diene-1-carboxamide?
The InChIKey is GBPUSNINMKAJED-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H14N2O/c1-3-11(2)6-4-5-8(10(13)14)9(12)7-11/h3-6,12H,1,7H2,2H3,(H2,13,14)/b12-9+.
What are the key properties of 5-ethenyl-7-imino-5-methylcyclohepta-1,3-diene-1-carboxamide?
5-ethenyl-7-imino-5-methylcyclohepta-1,3-diene-1-carboxamide has a molecular weight of 190.25 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-7-imino-5-methylcyclohepta-1,3-diene-1-carboxamide is sourced from PubChem (CID 123200952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).