2-cyclohexa-1,3-dien-1-yl-N-propylacetamide

C11H17NO — CID 59529006

IUPAC2-cyclohexa-1,3-dien-1-yl-N-propylacetamide
SMILESCCCNC(=O)CC1=CC=CCC1
InChIInChI=1S/C11H17NO/c1-2-8-12-11(13)9-10-6-4-3-5-7-10/h3-4,6H,2,5,7-9H2,1H3,(H,12,13)
InChIKeyMRXLPJHVWNXTIC-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.18
Rot. Bonds4

About 2-cyclohexa-1,3-dien-1-yl-N-propylacetamide

2-cyclohexa-1,3-dien-1-yl-N-propylacetamide (PubChem CID 59529006) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-N-propylacetamide.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-N-propylacetamide
PubChem CID59529006
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-cyclohexa-1,3-dien-1-yl-N-propylacetamide
SMILESCCCNC(=O)CC1=CC=CCC1
InChIInChI=1S/C11H17NO/c1-2-8-12-11(13)9-10-6-4-3-5-7-10/h3-4,6H,2,5,7-9H2,1H3,(H,12,13)
InChIKeyMRXLPJHVWNXTIC-UHFFFAOYSA-N
XLogP2.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-N-propylacetamide?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-N-propylacetamide (CID 59529006) is 2-cyclohexa-1,3-dien-1-yl-N-propylacetamide.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-N-propylacetamide?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-N-propylacetamide is CCCNC(=O)CC1=CC=CCC1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-N-propylacetamide?
The InChIKey is MRXLPJHVWNXTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-2-8-12-11(13)9-10-6-4-3-5-7-10/h3-4,6H,2,5,7-9H2,1H3,(H,12,13).
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-N-propylacetamide?
2-cyclohexa-1,3-dien-1-yl-N-propylacetamide has a molecular weight of 179.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-N-propylacetamide is sourced from PubChem (CID 59529006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).