2-(3,4-diiminocyclohexa-1,5-dien-1-yl)acetaldehyde

C8H8N2O — CID 143410299

IUPAC2-(3,4-diiminocyclohexa-1,5-dien-1-yl)acetaldehyde
SMILES[H]/N=C1\C=CC(CC=O)=C\C1=N/[H]
InChIInChI=1S/C8H8N2O/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,4-5,9-10H,3H2/b9-7+,10-8+
InChIKeyRKTXAAGPPRGZAJ-FIFLTTCUSA-N
MW148.17 g/mol
LogP1.11
Rot. Bonds2

About 2-(3,4-diiminocyclohexa-1,5-dien-1-yl)acetaldehyde

2-(3,4-diiminocyclohexa-1,5-dien-1-yl)acetaldehyde (PubChem CID 143410299) has the molecular formula C8H8N2O and a molecular weight of 148.17 g/mol. Its IUPAC name is 2-(3,4-diiminocyclohexa-1,5-dien-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3,4-diiminocyclohexa-1,5-dien-1-yl)acetaldehyde
PubChem CID143410299
Molecular FormulaC8H8N2O
Molecular Weight148.17 g/mol
Exact Mass148.06
IUPAC Name2-(3,4-diiminocyclohexa-1,5-dien-1-yl)acetaldehyde
SMILES[H]/N=C1\C=CC(CC=O)=C\C1=N/[H]
InChIInChI=1S/C8H8N2O/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,4-5,9-10H,3H2/b9-7+,10-8+
InChIKeyRKTXAAGPPRGZAJ-FIFLTTCUSA-N
XLogP1.11
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.17
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Imino-benzaldehyde
CID 134612555
CID 139243760
CID 139243760
2-(4-Iminocyclohexa-1,5-dien-1-yl)acetamide
CID 22716504
6-Iminocyclohexa-1,3-diene-1-carbaldehyde
CID 22919033
5,6-Diiminocyclohexa-1,3-diene-1-carbaldehyde
CID 89745851
2-(6-Iminocyclohex-2-en-1-ylidene)acetaldehyde
CID 123734872
6-Hydrazinylidenecyclohexa-2,4-diene-1-carbaldehyde
CID 140076796
5-Imino-6-methylidenecyclohexa-1,3-diene-1-carbaldehyde
CID 142986425
ethane;(3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal
CID 144947771
4-Iminocyclohexa-1,5-diene-1-carbaldehyde
CID 151352510
5,6-Diiminocyclohexa-1,3-diene-1-carbaldehyde;sulfane
CID 159345397
2-[(3R)-2-amino-3-methylcyclohepta-1,4,6-trien-1-yl]-2-iminoacetaldehyde
CID 163729299

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diiminocyclohexa-1,5-dien-1-yl)acetaldehyde?
The IUPAC name of 2-(3,4-diiminocyclohexa-1,5-dien-1-yl)acetaldehyde (CID 143410299) is 2-(3,4-diiminocyclohexa-1,5-dien-1-yl)acetaldehyde.
What is the SMILES notation for 2-(3,4-diiminocyclohexa-1,5-dien-1-yl)acetaldehyde?
The canonical SMILES for 2-(3,4-diiminocyclohexa-1,5-dien-1-yl)acetaldehyde is [H]/N=C1\C=CC(CC=O)=C\C1=N/[H].
What is the InChIKey of 2-(3,4-diiminocyclohexa-1,5-dien-1-yl)acetaldehyde?
The InChIKey is RKTXAAGPPRGZAJ-FIFLTTCUSA-N. The full InChI is InChI=1S/C8H8N2O/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,4-5,9-10H,3H2/b9-7+,10-8+.
What are the key properties of 2-(3,4-diiminocyclohexa-1,5-dien-1-yl)acetaldehyde?
2-(3,4-diiminocyclohexa-1,5-dien-1-yl)acetaldehyde has a molecular weight of 148.17 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diiminocyclohexa-1,5-dien-1-yl)acetaldehyde is sourced from PubChem (CID 143410299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).