(2S)-3-cyclohexa-1,3-dien-1-yl-2-(hydroxyamino)propanamide

C9H14N2O2 — CID 89489549

IUPAC(2S)-3-cyclohexa-1,3-dien-1-yl-2-(hydroxyamino)propanamide
SMILESNC(=O)[C@H](CC1=CC=CCC1)NO
InChIInChI=1S/C9H14N2O2/c10-9(12)8(11-13)6-7-4-2-1-3-5-7/h1-2,4,8,11,13H,3,5-6H2,(H2,10,12)/t8-/m0/s1
InChIKeyNETCXNTUOAPWGZ-QMMMGPOBSA-N
MW182.22 g/mol
LogP0.49
Rot. Bonds4

About (2S)-3-cyclohexa-1,3-dien-1-yl-2-(hydroxyamino)propanamide

(2S)-3-cyclohexa-1,3-dien-1-yl-2-(hydroxyamino)propanamide (PubChem CID 89489549) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2S)-3-cyclohexa-1,3-dien-1-yl-2-(hydroxyamino)propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexa-1,3-dien-1-yl-2-(hydroxyamino)propanamide
PubChem CID89489549
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(2S)-3-cyclohexa-1,3-dien-1-yl-2-(hydroxyamino)propanamide
SMILESNC(=O)[C@H](CC1=CC=CCC1)NO
InChIInChI=1S/C9H14N2O2/c10-9(12)8(11-13)6-7-4-2-1-3-5-7/h1-2,4,8,11,13H,3,5-6H2,(H2,10,12)/t8-/m0/s1
InChIKeyNETCXNTUOAPWGZ-QMMMGPOBSA-N
XLogP0.49
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexa-1,3-dien-1-yl-2-(hydroxyamino)propanamide?
The IUPAC name of (2S)-3-cyclohexa-1,3-dien-1-yl-2-(hydroxyamino)propanamide (CID 89489549) is (2S)-3-cyclohexa-1,3-dien-1-yl-2-(hydroxyamino)propanamide.
What is the SMILES notation for (2S)-3-cyclohexa-1,3-dien-1-yl-2-(hydroxyamino)propanamide?
The canonical SMILES for (2S)-3-cyclohexa-1,3-dien-1-yl-2-(hydroxyamino)propanamide is NC(=O)[C@H](CC1=CC=CCC1)NO.
What is the InChIKey of (2S)-3-cyclohexa-1,3-dien-1-yl-2-(hydroxyamino)propanamide?
The InChIKey is NETCXNTUOAPWGZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14N2O2/c10-9(12)8(11-13)6-7-4-2-1-3-5-7/h1-2,4,8,11,13H,3,5-6H2,(H2,10,12)/t8-/m0/s1.
What are the key properties of (2S)-3-cyclohexa-1,3-dien-1-yl-2-(hydroxyamino)propanamide?
(2S)-3-cyclohexa-1,3-dien-1-yl-2-(hydroxyamino)propanamide has a molecular weight of 182.22 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexa-1,3-dien-1-yl-2-(hydroxyamino)propanamide is sourced from PubChem (CID 89489549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).