(2E)-2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienal

C8H11NO — CID 142620650

IUPAC(2E)-2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienal
SMILESC=C/C=C(C=O)\C(C)=N\C
InChIInChI=1S/C8H11NO/c1-4-5-8(6-10)7(2)9-3/h4-6H,1H2,2-3H3/b8-5-,9-7+
InChIKeyAZMJUHNQZAQEMD-ANVCMGODSA-N
MW137.18 g/mol
LogP1.39
Rot. Bonds3

About (2E)-2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienal

(2E)-2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienal (PubChem CID 142620650) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (2E)-2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienal.

Molecular Properties

Compound Name(2E)-2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienal
PubChem CID142620650
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(2E)-2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienal
SMILESC=C/C=C(C=O)\C(C)=N\C
InChIInChI=1S/C8H11NO/c1-4-5-8(6-10)7(2)9-3/h4-6H,1H2,2-3H3/b8-5-,9-7+
InChIKeyAZMJUHNQZAQEMD-ANVCMGODSA-N
XLogP1.39
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(C,N-dimethylcarbonimidoyl)-4-fluoropenta-2,4-dienal
CID 143720354
(2E,4E)-2-ethanimidoyl-4-fluorohexa-2,4-dienal
CID 168203233
Kpcgblhrjupgpn-cmdggobgsa-
CID 23262575
6-Propa-1,2-dienyl-2,3-dihydropyridine-5-carbaldehyde
CID 89268689
2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enal
CID 89343663
3-(4-Ethyliminocyclohexa-1,5-dien-1-yl)prop-2-enal
CID 91243948
(E)-2-ethyl-4-methyliminopent-2-enal
CID 123712641
(E)-2-(N-ethyl-C-methylcarbonimidoyl)pent-2-enal
CID 134504091
2,7-dimethyl-2H-azepine-5-carbaldehyde
CID 138509374
N-(4-formylcyclohexa-2,4-dien-1-ylidene)acetamide
CID 141161251
(5Z)-6-methylimino-5-propylidenecyclohexa-1,3-diene-1-carbaldehyde
CID 142071750
2H-1-benzazepine-4-carbaldehyde
CID 143310013

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienal?
The IUPAC name of (2E)-2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienal (CID 142620650) is (2E)-2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienal.
What is the SMILES notation for (2E)-2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienal?
The canonical SMILES for (2E)-2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienal is C=C/C=C(C=O)\C(C)=N\C.
What is the InChIKey of (2E)-2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienal?
The InChIKey is AZMJUHNQZAQEMD-ANVCMGODSA-N. The full InChI is InChI=1S/C8H11NO/c1-4-5-8(6-10)7(2)9-3/h4-6H,1H2,2-3H3/b8-5-,9-7+.
What are the key properties of (2E)-2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienal?
(2E)-2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienal has a molecular weight of 137.18 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienal is sourced from PubChem (CID 142620650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).