4-formyl-3-methyl-N-propylcyclohexa-1,5-diene-1-carboxamide

C12H17NO2 — CID 90870554

IUPAC4-formyl-3-methyl-N-propylcyclohexa-1,5-diene-1-carboxamide
SMILESCCCNC(=O)C1=CC(C)C(C=O)C=C1
InChIInChI=1S/C12H17NO2/c1-3-6-13-12(15)10-4-5-11(8-14)9(2)7-10/h4-5,7-9,11H,3,6H2,1-2H3,(H,13,15)
InChIKeyUSRYVOFAQNKLLU-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.46
Rot. Bonds4

About 4-formyl-3-methyl-N-propylcyclohexa-1,5-diene-1-carboxamide

4-formyl-3-methyl-N-propylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 90870554) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-formyl-3-methyl-N-propylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-formyl-3-methyl-N-propylcyclohexa-1,5-diene-1-carboxamide
PubChem CID90870554
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-formyl-3-methyl-N-propylcyclohexa-1,5-diene-1-carboxamide
SMILESCCCNC(=O)C1=CC(C)C(C=O)C=C1
InChIInChI=1S/C12H17NO2/c1-3-6-13-12(15)10-4-5-11(8-14)9(2)7-10/h4-5,7-9,11H,3,6H2,1-2H3,(H,13,15)
InChIKeyUSRYVOFAQNKLLU-UHFFFAOYSA-N
XLogP1.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.46
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

(2E,4E,8E,10E)-N-(2-methylpropyl)-12-oxododeca-2,4,8,10-tetraenamide
CID 101153415
(2Z)-N-ethyl-2-(fluoromethyl)-4-formylpenta-2,4-dienamide
CID 118287724
(2E,4E)-N-(2-methylpropyl)-8-oxoocta-2,4-dienamide
CID 92033429
N-(2-methylpropyl)-12-oxododeca-2,4,8,10-tetraenamide
CID 163030837
N-(2-aminoethyl)-4-methylcyclohexa-1,5-diene-1-carboxamide
CID 68304529
N-(2-methylpropyl)-10-oxodeca-2,4-dienamide
CID 86161104
2-formyl-N-[4-(propylamino)butyl]cyclohexa-1,3-diene-1-carboxamide
CID 88225484
(2E,4E)-N-(2-methylpropyl)-10-oxodeca-2,4-dienamide
CID 88613761
4-methyl-N-propylcyclohexa-1,5-diene-1-carboxamide
CID 89088693
N-(2-methoxyethyl)-3-methylcyclohexa-1,5-diene-1-carboxamide
CID 89337160
2-(5-methyl-6-oxo-1H-pyridin-3-yl)acetaldehyde
CID 89344150
4-N-methyl-1-N-propan-2-ylcyclohexa-1,5-diene-1,4-dicarboxamide
CID 89847643

Frequently Asked Questions

What is the IUPAC name of 4-formyl-3-methyl-N-propylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-formyl-3-methyl-N-propylcyclohexa-1,5-diene-1-carboxamide (CID 90870554) is 4-formyl-3-methyl-N-propylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-formyl-3-methyl-N-propylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-formyl-3-methyl-N-propylcyclohexa-1,5-diene-1-carboxamide is CCCNC(=O)C1=CC(C)C(C=O)C=C1.
What is the InChIKey of 4-formyl-3-methyl-N-propylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is USRYVOFAQNKLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-6-13-12(15)10-4-5-11(8-14)9(2)7-10/h4-5,7-9,11H,3,6H2,1-2H3,(H,13,15).
What are the key properties of 4-formyl-3-methyl-N-propylcyclohexa-1,5-diene-1-carboxamide?
4-formyl-3-methyl-N-propylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 207.27 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-3-methyl-N-propylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 90870554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).