N-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-amine

C7H9NO — CID 175236340

IUPACN-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-amine
SMILESCNC12C=CC=CC1O2
InChIInChI=1S/C7H9NO/c1-8-7-5-3-2-4-6(7)9-7/h2-6,8H,1H3
InChIKeyYIYYFIBHLYASSX-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.43
Rot. Bonds1

About N-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-amine

N-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-amine (PubChem CID 175236340) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is N-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-amine.

Molecular Properties

Compound NameN-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-amine
PubChem CID175236340
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC NameN-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-amine
SMILESCNC12C=CC=CC1O2
InChIInChI=1S/C7H9NO/c1-8-7-5-3-2-4-6(7)9-7/h2-6,8H,1H3
InChIKeyYIYYFIBHLYASSX-UHFFFAOYSA-N
XLogP0.43
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-amine?
The IUPAC name of N-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-amine (CID 175236340) is N-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-amine.
What is the SMILES notation for N-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-amine?
The canonical SMILES for N-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-amine is CNC12C=CC=CC1O2.
What is the InChIKey of N-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-amine?
The InChIKey is YIYYFIBHLYASSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-8-7-5-3-2-4-6(7)9-7/h2-6,8H,1H3.
What are the key properties of N-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-amine?
N-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-amine has a molecular weight of 123.15 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-amine is sourced from PubChem (CID 175236340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).