6-methoxy-4-methylidene-N-propan-2-ylcyclohepta-1,6-diene-1-carboxamide

C13H19NO2 — CID 174315541

IUPAC6-methoxy-4-methylidene-N-propan-2-ylcyclohepta-1,6-diene-1-carboxamide
SMILESC=C1CC=C(C(=O)NC(C)C)C=C(OC)C1
InChIInChI=1S/C13H19NO2/c1-9(2)14-13(15)11-6-5-10(3)7-12(8-11)16-4/h6,8-9H,3,5,7H2,1-2,4H3,(H,14,15)
InChIKeyLYZCHXOELQICFD-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.32
Rot. Bonds3

About 6-methoxy-4-methylidene-N-propan-2-ylcyclohepta-1,6-diene-1-carboxamide

6-methoxy-4-methylidene-N-propan-2-ylcyclohepta-1,6-diene-1-carboxamide (PubChem CID 174315541) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 6-methoxy-4-methylidene-N-propan-2-ylcyclohepta-1,6-diene-1-carboxamide.

Molecular Properties

Compound Name6-methoxy-4-methylidene-N-propan-2-ylcyclohepta-1,6-diene-1-carboxamide
PubChem CID174315541
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name6-methoxy-4-methylidene-N-propan-2-ylcyclohepta-1,6-diene-1-carboxamide
SMILESC=C1CC=C(C(=O)NC(C)C)C=C(OC)C1
InChIInChI=1S/C13H19NO2/c1-9(2)14-13(15)11-6-5-10(3)7-12(8-11)16-4/h6,8-9H,3,5,7H2,1-2,4H3,(H,14,15)
InChIKeyLYZCHXOELQICFD-UHFFFAOYSA-N
XLogP2.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-methoxy-4-methylidene-N-propan-2-ylcyclohepta-1,6-diene-1-carboxamide?
The IUPAC name of 6-methoxy-4-methylidene-N-propan-2-ylcyclohepta-1,6-diene-1-carboxamide (CID 174315541) is 6-methoxy-4-methylidene-N-propan-2-ylcyclohepta-1,6-diene-1-carboxamide.
What is the SMILES notation for 6-methoxy-4-methylidene-N-propan-2-ylcyclohepta-1,6-diene-1-carboxamide?
The canonical SMILES for 6-methoxy-4-methylidene-N-propan-2-ylcyclohepta-1,6-diene-1-carboxamide is C=C1CC=C(C(=O)NC(C)C)C=C(OC)C1.
What is the InChIKey of 6-methoxy-4-methylidene-N-propan-2-ylcyclohepta-1,6-diene-1-carboxamide?
The InChIKey is LYZCHXOELQICFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)14-13(15)11-6-5-10(3)7-12(8-11)16-4/h6,8-9H,3,5,7H2,1-2,4H3,(H,14,15).
What are the key properties of 6-methoxy-4-methylidene-N-propan-2-ylcyclohepta-1,6-diene-1-carboxamide?
6-methoxy-4-methylidene-N-propan-2-ylcyclohepta-1,6-diene-1-carboxamide has a molecular weight of 221.30 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-methylidene-N-propan-2-ylcyclohepta-1,6-diene-1-carboxamide is sourced from PubChem (CID 174315541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).