(2S)-2-cyclohexa-2,4-dien-1-yl-2-(methylamino)acetamide

C9H14N2O — CID 89231635

IUPAC(2S)-2-cyclohexa-2,4-dien-1-yl-2-(methylamino)acetamide
SMILESCN[C@H](C(N)=O)C1C=CC=CC1
InChIInChI=1S/C9H14N2O/c1-11-8(9(10)12)7-5-3-2-4-6-7/h2-5,7-8,11H,6H2,1H3,(H2,10,12)/t7?,8-/m0/s1
InChIKeyJOQJIVXSMOBUPB-MQWKRIRWSA-N
MW166.22 g/mol
LogP0.19
Rot. Bonds3

About (2S)-2-cyclohexa-2,4-dien-1-yl-2-(methylamino)acetamide

(2S)-2-cyclohexa-2,4-dien-1-yl-2-(methylamino)acetamide (PubChem CID 89231635) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is (2S)-2-cyclohexa-2,4-dien-1-yl-2-(methylamino)acetamide.

Molecular Properties

Compound Name(2S)-2-cyclohexa-2,4-dien-1-yl-2-(methylamino)acetamide
PubChem CID89231635
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name(2S)-2-cyclohexa-2,4-dien-1-yl-2-(methylamino)acetamide
SMILESCN[C@H](C(N)=O)C1C=CC=CC1
InChIInChI=1S/C9H14N2O/c1-11-8(9(10)12)7-5-3-2-4-6-7/h2-5,7-8,11H,6H2,1H3,(H2,10,12)/t7?,8-/m0/s1
InChIKeyJOQJIVXSMOBUPB-MQWKRIRWSA-N
XLogP0.19
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 ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexa-2,4-dien-1-yl-2-(methylamino)acetamide?
The IUPAC name of (2S)-2-cyclohexa-2,4-dien-1-yl-2-(methylamino)acetamide (CID 89231635) is (2S)-2-cyclohexa-2,4-dien-1-yl-2-(methylamino)acetamide.
What is the SMILES notation for (2S)-2-cyclohexa-2,4-dien-1-yl-2-(methylamino)acetamide?
The canonical SMILES for (2S)-2-cyclohexa-2,4-dien-1-yl-2-(methylamino)acetamide is CN[C@H](C(N)=O)C1C=CC=CC1.
What is the InChIKey of (2S)-2-cyclohexa-2,4-dien-1-yl-2-(methylamino)acetamide?
The InChIKey is JOQJIVXSMOBUPB-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H14N2O/c1-11-8(9(10)12)7-5-3-2-4-6-7/h2-5,7-8,11H,6H2,1H3,(H2,10,12)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-cyclohexa-2,4-dien-1-yl-2-(methylamino)acetamide?
(2S)-2-cyclohexa-2,4-dien-1-yl-2-(methylamino)acetamide has a molecular weight of 166.22 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexa-2,4-dien-1-yl-2-(methylamino)acetamide is sourced from PubChem (CID 89231635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).