(2S)-2-amino-N-cyclohexa-2,4-dien-1-ylpropanamide

C9H14N2O — CID 54243970

IUPAC(2S)-2-amino-N-cyclohexa-2,4-dien-1-ylpropanamide
SMILESC[C@H](N)C(=O)NC1C=CC=CC1
InChIInChI=1S/C9H14N2O/c1-7(10)9(12)11-8-5-3-2-4-6-8/h2-5,7-8H,6,10H2,1H3,(H,11,12)/t7-,8?/m0/s1
InChIKeyQRYDSWMPEIJBKY-JAMMHHFISA-N
MW166.22 g/mol
LogP0.33
Rot. Bonds2

About (2S)-2-amino-N-cyclohexa-2,4-dien-1-ylpropanamide

(2S)-2-amino-N-cyclohexa-2,4-dien-1-ylpropanamide (PubChem CID 54243970) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is (2S)-2-amino-N-cyclohexa-2,4-dien-1-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-cyclohexa-2,4-dien-1-ylpropanamide
PubChem CID54243970
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name(2S)-2-amino-N-cyclohexa-2,4-dien-1-ylpropanamide
SMILESC[C@H](N)C(=O)NC1C=CC=CC1
InChIInChI=1S/C9H14N2O/c1-7(10)9(12)11-8-5-3-2-4-6-8/h2-5,7-8H,6,10H2,1H3,(H,11,12)/t7-,8?/m0/s1
InChIKeyQRYDSWMPEIJBKY-JAMMHHFISA-N
XLogP0.33
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-cyclohexa-2,4-dien-1-ylpropanamide?
The IUPAC name of (2S)-2-amino-N-cyclohexa-2,4-dien-1-ylpropanamide (CID 54243970) is (2S)-2-amino-N-cyclohexa-2,4-dien-1-ylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-cyclohexa-2,4-dien-1-ylpropanamide?
The canonical SMILES for (2S)-2-amino-N-cyclohexa-2,4-dien-1-ylpropanamide is C[C@H](N)C(=O)NC1C=CC=CC1.
What is the InChIKey of (2S)-2-amino-N-cyclohexa-2,4-dien-1-ylpropanamide?
The InChIKey is QRYDSWMPEIJBKY-JAMMHHFISA-N. The full InChI is InChI=1S/C9H14N2O/c1-7(10)9(12)11-8-5-3-2-4-6-8/h2-5,7-8H,6,10H2,1H3,(H,11,12)/t7-,8?/m0/s1.
What are the key properties of (2S)-2-amino-N-cyclohexa-2,4-dien-1-ylpropanamide?
(2S)-2-amino-N-cyclohexa-2,4-dien-1-ylpropanamide has a molecular weight of 166.22 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-cyclohexa-2,4-dien-1-ylpropanamide is sourced from PubChem (CID 54243970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).