2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde

C8H9NO2 — CID 151519644

IUPAC2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde
SMILESNC1(C(=O)C=O)C=CC=CC1
InChIInChI=1S/C8H9NO2/c9-8(7(11)6-10)4-2-1-3-5-8/h1-4,6H,5,9H2
InChIKeyPUEZNIIDGALREZ-UHFFFAOYSA-N
MW151.16 g/mol
LogP-0.03
Rot. Bonds2

About 2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde

2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde (PubChem CID 151519644) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde
PubChem CID151519644
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde
SMILESNC1(C(=O)C=O)C=CC=CC1
InChIInChI=1S/C8H9NO2/c9-8(7(11)6-10)4-2-1-3-5-8/h1-4,6H,5,9H2
InChIKeyPUEZNIIDGALREZ-UHFFFAOYSA-N
XLogP-0.03
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(1-aminocyclohexa-2,4-dien-1-yl)urea
CID 21247398
1-aminocyclohexa-2,4-diene-1-carboxylic acid;3-methylimidazolidine-2,4-dione
CID 70454612
spiro[4.5]deca-1,3,7,9-tetraene
CID 59741992
cyclohexa-2,4-diene-1,1-diamine;tetrahydrochloride
CID 19421136
acetic acid;1-ethylcyclohexa-2,4-dien-1-amine
CID 53446414
cyclohexa-2,4-diene-1,1-diamine;methanamine
CID 174570033
1-aminocyclohexa-2,4-diene-1-carboxylic acid;1-(oxiran-2-yl)-N-(oxiran-2-ylmethoxy)methanamine
CID 160723314
(E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal
CID 87989743
[[(1R)-1-aminocyclohexa-2,4-dien-1-yl]amino] hydrogen sulfate
CID 97049650
1-[(1-aminocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-amine
CID 24848468
1-(aminodiazenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 154197002
(1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde
CID 97049623

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde (CID 151519644) is 2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde is NC1(C(=O)C=O)C=CC=CC1.
What is the InChIKey of 2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde?
The InChIKey is PUEZNIIDGALREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c9-8(7(11)6-10)4-2-1-3-5-8/h1-4,6H,5,9H2.
What are the key properties of 2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde?
2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde has a molecular weight of 151.16 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 151519644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).