(2S)-2-(cyclohexa-2,4-dien-1-ylamino)propanamide

C9H14N2O — CID 70420946

IUPAC(2S)-2-(cyclohexa-2,4-dien-1-ylamino)propanamide
SMILESC[C@H](NC1C=CC=CC1)C(N)=O
InChIInChI=1S/C9H14N2O/c1-7(9(10)12)11-8-5-3-2-4-6-8/h2-5,7-8,11H,6H2,1H3,(H2,10,12)/t7-,8?/m0/s1
InChIKeyPGRDBIRFBRONTB-JAMMHHFISA-N
MW166.22 g/mol
LogP0.33
Rot. Bonds3

About (2S)-2-(cyclohexa-2,4-dien-1-ylamino)propanamide

(2S)-2-(cyclohexa-2,4-dien-1-ylamino)propanamide (PubChem CID 70420946) 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-ylamino)propanamide.

Molecular Properties

Compound Name(2S)-2-(cyclohexa-2,4-dien-1-ylamino)propanamide
PubChem CID70420946
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name(2S)-2-(cyclohexa-2,4-dien-1-ylamino)propanamide
SMILESC[C@H](NC1C=CC=CC1)C(N)=O
InChIInChI=1S/C9H14N2O/c1-7(9(10)12)11-8-5-3-2-4-6-8/h2-5,7-8,11H,6H2,1H3,(H2,10,12)/t7-,8?/m0/s1
InChIKeyPGRDBIRFBRONTB-JAMMHHFISA-N
XLogP0.33
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 ≤ 50.33
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-ylamino)propanamide?
The IUPAC name of (2S)-2-(cyclohexa-2,4-dien-1-ylamino)propanamide (CID 70420946) is (2S)-2-(cyclohexa-2,4-dien-1-ylamino)propanamide.
What is the SMILES notation for (2S)-2-(cyclohexa-2,4-dien-1-ylamino)propanamide?
The canonical SMILES for (2S)-2-(cyclohexa-2,4-dien-1-ylamino)propanamide is C[C@H](NC1C=CC=CC1)C(N)=O.
What is the InChIKey of (2S)-2-(cyclohexa-2,4-dien-1-ylamino)propanamide?
The InChIKey is PGRDBIRFBRONTB-JAMMHHFISA-N. The full InChI is InChI=1S/C9H14N2O/c1-7(9(10)12)11-8-5-3-2-4-6-8/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-ylamino)propanamide?
(2S)-2-(cyclohexa-2,4-dien-1-ylamino)propanamide has a molecular weight of 166.22 g/mol, XLogP of 0.33, 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-ylamino)propanamide is sourced from PubChem (CID 70420946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).