2-[(5-methylcyclohexa-1,5-dien-1-yl)amino]acetamide

C9H14N2O — CID 118928951

IUPAC2-[(5-methylcyclohexa-1,5-dien-1-yl)amino]acetamide
SMILESCC1=CC(NCC(N)=O)=CCC1
InChIInChI=1S/C9H14N2O/c1-7-3-2-4-8(5-7)11-6-9(10)12/h4-5,11H,2-3,6H2,1H3,(H2,10,12)
InChIKeyZNTDLGWOABSTFO-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.69
Rot. Bonds3

About 2-[(5-methylcyclohexa-1,5-dien-1-yl)amino]acetamide

2-[(5-methylcyclohexa-1,5-dien-1-yl)amino]acetamide (PubChem CID 118928951) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-[(5-methylcyclohexa-1,5-dien-1-yl)amino]acetamide.

Molecular Properties

Compound Name2-[(5-methylcyclohexa-1,5-dien-1-yl)amino]acetamide
PubChem CID118928951
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-[(5-methylcyclohexa-1,5-dien-1-yl)amino]acetamide
SMILESCC1=CC(NCC(N)=O)=CCC1
InChIInChI=1S/C9H14N2O/c1-7-3-2-4-8(5-7)11-6-9(10)12/h4-5,11H,2-3,6H2,1H3,(H2,10,12)
InChIKeyZNTDLGWOABSTFO-UHFFFAOYSA-N
XLogP0.69
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylcyclohexa-1,5-dien-1-yl)amino]acetamide?
The IUPAC name of 2-[(5-methylcyclohexa-1,5-dien-1-yl)amino]acetamide (CID 118928951) is 2-[(5-methylcyclohexa-1,5-dien-1-yl)amino]acetamide.
What is the SMILES notation for 2-[(5-methylcyclohexa-1,5-dien-1-yl)amino]acetamide?
The canonical SMILES for 2-[(5-methylcyclohexa-1,5-dien-1-yl)amino]acetamide is CC1=CC(NCC(N)=O)=CCC1.
What is the InChIKey of 2-[(5-methylcyclohexa-1,5-dien-1-yl)amino]acetamide?
The InChIKey is ZNTDLGWOABSTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7-3-2-4-8(5-7)11-6-9(10)12/h4-5,11H,2-3,6H2,1H3,(H2,10,12).
What are the key properties of 2-[(5-methylcyclohexa-1,5-dien-1-yl)amino]acetamide?
2-[(5-methylcyclohexa-1,5-dien-1-yl)amino]acetamide has a molecular weight of 166.22 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylcyclohexa-1,5-dien-1-yl)amino]acetamide is sourced from PubChem (CID 118928951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).