2-(cyclohexa-1,3-dien-1-ylamino)acetaldehyde

C8H11NO — CID 21328364

IUPAC2-(cyclohexa-1,3-dien-1-ylamino)acetaldehyde
SMILESO=CCNC1=CC=CCC1
InChIInChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-2,4,7,9H,3,5-6H2
InChIKeyXVGUDIFDTJMZGA-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.01
Rot. Bonds3

About 2-(cyclohexa-1,3-dien-1-ylamino)acetaldehyde

2-(cyclohexa-1,3-dien-1-ylamino)acetaldehyde (PubChem CID 21328364) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 2-(cyclohexa-1,3-dien-1-ylamino)acetaldehyde.

Molecular Properties

Compound Name2-(cyclohexa-1,3-dien-1-ylamino)acetaldehyde
PubChem CID21328364
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name2-(cyclohexa-1,3-dien-1-ylamino)acetaldehyde
SMILESO=CCNC1=CC=CCC1
InChIInChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-2,4,7,9H,3,5-6H2
InChIKeyXVGUDIFDTJMZGA-UHFFFAOYSA-N
XLogP1.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Cyclohexa-1,4-dien-1-ylamino)acetaldehyde
CID 20293285
2-(Cyclohexen-1-ylamino)acetaldehyde
CID 20293290
2-[[(E)-hex-4-enyl]amino]acetaldehyde
CID 20324620
1,2,3,4-Tetrahydropyridine-6-carbaldehyde
CID 54186574
2-(Cyclohexa-2,4-dien-1-ylamino)acetaldehyde
CID 54379349
2-Hex-4-enylaminoacetaldehyde
CID 54499301
4-(1,2-Dihydropyridin-6-yl)butanal
CID 87157325
2-[[4-(2-Oxoethylamino)cyclohexa-1,3-dien-1-yl]amino]acetaldehyde
CID 90947133
(2Z,4E)-2-(cyclohexa-1,5-dien-1-ylmethylamino)hepta-2,4-dienal;methane;molecular hydrogen
CID 143459090
1,4-Bis(butylamino)cyclohexa-2,4-diene-1-carbaldehyde
CID 152152503
(2S)-2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)amino]propanal
CID 173225658
1,3-dideuterio-6-methyl-2H-pyridine-2-carbaldehyde
CID 176284319

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,3-dien-1-ylamino)acetaldehyde?
The IUPAC name of 2-(cyclohexa-1,3-dien-1-ylamino)acetaldehyde (CID 21328364) is 2-(cyclohexa-1,3-dien-1-ylamino)acetaldehyde.
What is the SMILES notation for 2-(cyclohexa-1,3-dien-1-ylamino)acetaldehyde?
The canonical SMILES for 2-(cyclohexa-1,3-dien-1-ylamino)acetaldehyde is O=CCNC1=CC=CCC1.
What is the InChIKey of 2-(cyclohexa-1,3-dien-1-ylamino)acetaldehyde?
The InChIKey is XVGUDIFDTJMZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-2,4,7,9H,3,5-6H2.
What are the key properties of 2-(cyclohexa-1,3-dien-1-ylamino)acetaldehyde?
2-(cyclohexa-1,3-dien-1-ylamino)acetaldehyde has a molecular weight of 137.18 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,3-dien-1-ylamino)acetaldehyde is sourced from PubChem (CID 21328364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).