3-ethyl-7-methyl-7-nitrosocyclohepta-1,3,5-triene

C10H13NO — CID 134221616

IUPAC3-ethyl-7-methyl-7-nitrosocyclohepta-1,3,5-triene
SMILESCCC1=CC=CC(C)(N=O)C=C1
InChIInChI=1S/C10H13NO/c1-3-9-5-4-7-10(2,11-12)8-6-9/h4-8H,3H2,1-2H3
InChIKeyGTOFAMXWGHRZAK-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.97
Rot. Bonds2

About 3-ethyl-7-methyl-7-nitrosocyclohepta-1,3,5-triene

3-ethyl-7-methyl-7-nitrosocyclohepta-1,3,5-triene (PubChem CID 134221616) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-ethyl-7-methyl-7-nitrosocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-ethyl-7-methyl-7-nitrosocyclohepta-1,3,5-triene
PubChem CID134221616
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name3-ethyl-7-methyl-7-nitrosocyclohepta-1,3,5-triene
SMILESCCC1=CC=CC(C)(N=O)C=C1
InChIInChI=1S/C10H13NO/c1-3-9-5-4-7-10(2,11-12)8-6-9/h4-8H,3H2,1-2H3
InChIKeyGTOFAMXWGHRZAK-UHFFFAOYSA-N
XLogP2.97
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-methyl-7-nitrosocyclohepta-1,3,5-triene?
The IUPAC name of 3-ethyl-7-methyl-7-nitrosocyclohepta-1,3,5-triene (CID 134221616) is 3-ethyl-7-methyl-7-nitrosocyclohepta-1,3,5-triene.
What is the SMILES notation for 3-ethyl-7-methyl-7-nitrosocyclohepta-1,3,5-triene?
The canonical SMILES for 3-ethyl-7-methyl-7-nitrosocyclohepta-1,3,5-triene is CCC1=CC=CC(C)(N=O)C=C1.
What is the InChIKey of 3-ethyl-7-methyl-7-nitrosocyclohepta-1,3,5-triene?
The InChIKey is GTOFAMXWGHRZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-3-9-5-4-7-10(2,11-12)8-6-9/h4-8H,3H2,1-2H3.
What are the key properties of 3-ethyl-7-methyl-7-nitrosocyclohepta-1,3,5-triene?
3-ethyl-7-methyl-7-nitrosocyclohepta-1,3,5-triene has a molecular weight of 163.22 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methyl-7-nitrosocyclohepta-1,3,5-triene is sourced from PubChem (CID 134221616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).