N-[[(4aE,6Z,10Z)-8,9-dihydrobenzo[8]annulen-5-yl]methyl]propanamide

C16H19NO — CID 142272415

IUPACN-[[(4aE,6Z,10Z)-8,9-dihydrobenzo[8]annulen-5-yl]methyl]propanamide
SMILESCCC(=O)NCC1=c2\cccc\c2=C\CC/C=C\1
InChIInChI=1S/C16H19NO/c1-2-16(18)17-12-14-10-5-3-4-8-13-9-6-7-11-15(13)14/h5-11H,2-4,12H2,1H3,(H,17,18)/b10-5-,13-8-,15-14+
InChIKeyIXLJHTBZCIKBJY-OGACMCCISA-N
MW241.33 g/mol
LogP1.49
Rot. Bonds3

About N-[[(4aE,6Z,10Z)-8,9-dihydrobenzo[8]annulen-5-yl]methyl]propanamide

N-[[(4aE,6Z,10Z)-8,9-dihydrobenzo[8]annulen-5-yl]methyl]propanamide (PubChem CID 142272415) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is N-[[(4aE,6Z,10Z)-8,9-dihydrobenzo[8]annulen-5-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[(4aE,6Z,10Z)-8,9-dihydrobenzo[8]annulen-5-yl]methyl]propanamide
PubChem CID142272415
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC NameN-[[(4aE,6Z,10Z)-8,9-dihydrobenzo[8]annulen-5-yl]methyl]propanamide
SMILESCCC(=O)NCC1=c2\cccc\c2=C\CC/C=C\1
InChIInChI=1S/C16H19NO/c1-2-16(18)17-12-14-10-5-3-4-8-13-9-6-7-11-15(13)14/h5-11H,2-4,12H2,1H3,(H,17,18)/b10-5-,13-8-,15-14+
InChIKeyIXLJHTBZCIKBJY-OGACMCCISA-N
XLogP1.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[[(4aE,6Z,10Z)-8,9-dihydrobenzo[8]annulen-5-yl]methyl]propanamide?
The IUPAC name of N-[[(4aE,6Z,10Z)-8,9-dihydrobenzo[8]annulen-5-yl]methyl]propanamide (CID 142272415) is N-[[(4aE,6Z,10Z)-8,9-dihydrobenzo[8]annulen-5-yl]methyl]propanamide.
What is the SMILES notation for N-[[(4aE,6Z,10Z)-8,9-dihydrobenzo[8]annulen-5-yl]methyl]propanamide?
The canonical SMILES for N-[[(4aE,6Z,10Z)-8,9-dihydrobenzo[8]annulen-5-yl]methyl]propanamide is CCC(=O)NCC1=c2\cccc\c2=C\CC/C=C\1.
What is the InChIKey of N-[[(4aE,6Z,10Z)-8,9-dihydrobenzo[8]annulen-5-yl]methyl]propanamide?
The InChIKey is IXLJHTBZCIKBJY-OGACMCCISA-N. The full InChI is InChI=1S/C16H19NO/c1-2-16(18)17-12-14-10-5-3-4-8-13-9-6-7-11-15(13)14/h5-11H,2-4,12H2,1H3,(H,17,18)/b10-5-,13-8-,15-14+.
What are the key properties of N-[[(4aE,6Z,10Z)-8,9-dihydrobenzo[8]annulen-5-yl]methyl]propanamide?
N-[[(4aE,6Z,10Z)-8,9-dihydrobenzo[8]annulen-5-yl]methyl]propanamide has a molecular weight of 241.33 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4aE,6Z,10Z)-8,9-dihydrobenzo[8]annulen-5-yl]methyl]propanamide is sourced from PubChem (CID 142272415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).