2-[[4-(2-oxoethylamino)cyclohexa-1,3-dien-1-yl]amino]acetaldehyde

C10H14N2O2 — CID 90947133

IUPAC2-[[4-(2-oxoethylamino)cyclohexa-1,3-dien-1-yl]amino]acetaldehyde
SMILESO=CCNC1=CC=C(NCC=O)CC1
InChIInChI=1S/C10H14N2O2/c13-7-5-11-9-1-2-10(4-3-9)12-6-8-14/h1-2,7-8,11-12H,3-6H2
InChIKeySMOBISNBVWKHRE-UHFFFAOYSA-N
MW194.23 g/mol
LogP0.12
Rot. Bonds6

About 2-[[4-(2-oxoethylamino)cyclohexa-1,3-dien-1-yl]amino]acetaldehyde

2-[[4-(2-oxoethylamino)cyclohexa-1,3-dien-1-yl]amino]acetaldehyde (PubChem CID 90947133) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-[[4-(2-oxoethylamino)cyclohexa-1,3-dien-1-yl]amino]acetaldehyde.

Molecular Properties

Compound Name2-[[4-(2-oxoethylamino)cyclohexa-1,3-dien-1-yl]amino]acetaldehyde
PubChem CID90947133
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name2-[[4-(2-oxoethylamino)cyclohexa-1,3-dien-1-yl]amino]acetaldehyde
SMILESO=CCNC1=CC=C(NCC=O)CC1
InChIInChI=1S/C10H14N2O2/c13-7-5-11-9-1-2-10(4-3-9)12-6-8-14/h1-2,7-8,11-12H,3-6H2
InChIKeySMOBISNBVWKHRE-UHFFFAOYSA-N
XLogP0.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(Cyclohexa-1,3-dien-1-ylamino)acetaldehyde
CID 21328364
1,2,3,4-Tetrahydropyridine-6-carbaldehyde
CID 54186574
3-[4-(2-Oxoethylamino)cyclohex-3-en-1-ylidene]propanal
CID 91508156
2-[[(E)-hex-3-en-3-yl]amino]acetaldehyde
CID 143642869
2-[[(Z)-hex-3-en-3-yl]amino]acetaldehyde
CID 143642966
2-[[(5Z)-5-ethenylocta-1,5,7-trien-2-yl]amino]acetaldehyde
CID 145215911

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-oxoethylamino)cyclohexa-1,3-dien-1-yl]amino]acetaldehyde?
The IUPAC name of 2-[[4-(2-oxoethylamino)cyclohexa-1,3-dien-1-yl]amino]acetaldehyde (CID 90947133) is 2-[[4-(2-oxoethylamino)cyclohexa-1,3-dien-1-yl]amino]acetaldehyde.
What is the SMILES notation for 2-[[4-(2-oxoethylamino)cyclohexa-1,3-dien-1-yl]amino]acetaldehyde?
The canonical SMILES for 2-[[4-(2-oxoethylamino)cyclohexa-1,3-dien-1-yl]amino]acetaldehyde is O=CCNC1=CC=C(NCC=O)CC1.
What is the InChIKey of 2-[[4-(2-oxoethylamino)cyclohexa-1,3-dien-1-yl]amino]acetaldehyde?
The InChIKey is SMOBISNBVWKHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c13-7-5-11-9-1-2-10(4-3-9)12-6-8-14/h1-2,7-8,11-12H,3-6H2.
What are the key properties of 2-[[4-(2-oxoethylamino)cyclohexa-1,3-dien-1-yl]amino]acetaldehyde?
2-[[4-(2-oxoethylamino)cyclohexa-1,3-dien-1-yl]amino]acetaldehyde has a molecular weight of 194.23 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-oxoethylamino)cyclohexa-1,3-dien-1-yl]amino]acetaldehyde is sourced from PubChem (CID 90947133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).