N-(4-amino-5-oxocyclohepta-1,3,6-trien-1-yl)propanamide

C10H12N2O2 — CID 88739080

IUPACN-(4-amino-5-oxocyclohepta-1,3,6-trien-1-yl)propanamide
SMILESCCC(=O)Nc1ccc(N)c(=O)cc1
InChIInChI=1S/C10H12N2O2/c1-2-10(14)12-7-3-5-8(11)9(13)6-4-7/h3-6H,2H2,1H3,(H2,11,13)(H,12,14)
InChIKeyWIFSOFXPVOPQRD-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.98
Rot. Bonds2

About N-(4-amino-5-oxocyclohepta-1,3,6-trien-1-yl)propanamide

N-(4-amino-5-oxocyclohepta-1,3,6-trien-1-yl)propanamide (PubChem CID 88739080) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is N-(4-amino-5-oxocyclohepta-1,3,6-trien-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-amino-5-oxocyclohepta-1,3,6-trien-1-yl)propanamide
PubChem CID88739080
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC NameN-(4-amino-5-oxocyclohepta-1,3,6-trien-1-yl)propanamide
SMILESCCC(=O)Nc1ccc(N)c(=O)cc1
InChIInChI=1S/C10H12N2O2/c1-2-10(14)12-7-3-5-8(11)9(13)6-4-7/h3-6H,2H2,1H3,(H2,11,13)(H,12,14)
InChIKeyWIFSOFXPVOPQRD-UHFFFAOYSA-N
XLogP0.98
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-5-oxocyclohepta-1,3,6-trien-1-yl)propanamide?
The IUPAC name of N-(4-amino-5-oxocyclohepta-1,3,6-trien-1-yl)propanamide (CID 88739080) is N-(4-amino-5-oxocyclohepta-1,3,6-trien-1-yl)propanamide.
What is the SMILES notation for N-(4-amino-5-oxocyclohepta-1,3,6-trien-1-yl)propanamide?
The canonical SMILES for N-(4-amino-5-oxocyclohepta-1,3,6-trien-1-yl)propanamide is CCC(=O)Nc1ccc(N)c(=O)cc1.
What is the InChIKey of N-(4-amino-5-oxocyclohepta-1,3,6-trien-1-yl)propanamide?
The InChIKey is WIFSOFXPVOPQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-2-10(14)12-7-3-5-8(11)9(13)6-4-7/h3-6H,2H2,1H3,(H2,11,13)(H,12,14).
What are the key properties of N-(4-amino-5-oxocyclohepta-1,3,6-trien-1-yl)propanamide?
N-(4-amino-5-oxocyclohepta-1,3,6-trien-1-yl)propanamide has a molecular weight of 192.22 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-5-oxocyclohepta-1,3,6-trien-1-yl)propanamide is sourced from PubChem (CID 88739080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).