N-(2-oxochromen-6-yl)butanamide

C13H13NO3 — CID 969013

IUPACN-(2-oxochromen-6-yl)butanamide
SMILESCCCC(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C13H13NO3/c1-2-3-12(15)14-10-5-6-11-9(8-10)4-7-13(16)17-11/h4-8H,2-3H2,1H3,(H,14,15)
InChIKeyPOUHCENEBHMLCO-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.53
Rot. Bonds3

About N-(2-oxochromen-6-yl)butanamide

N-(2-oxochromen-6-yl)butanamide (PubChem CID 969013) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is N-(2-oxochromen-6-yl)butanamide.

Molecular Properties

Compound NameN-(2-oxochromen-6-yl)butanamide
PubChem CID969013
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC NameN-(2-oxochromen-6-yl)butanamide
SMILESCCCC(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C13H13NO3/c1-2-3-12(15)14-10-5-6-11-9(8-10)4-7-13(16)17-11/h4-8H,2-3H2,1H3,(H,14,15)
InChIKeyPOUHCENEBHMLCO-UHFFFAOYSA-N
XLogP2.53
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-oxochromen-6-yl)butanamide?
The IUPAC name of N-(2-oxochromen-6-yl)butanamide (CID 969013) is N-(2-oxochromen-6-yl)butanamide.
What is the SMILES notation for N-(2-oxochromen-6-yl)butanamide?
The canonical SMILES for N-(2-oxochromen-6-yl)butanamide is CCCC(=O)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of N-(2-oxochromen-6-yl)butanamide?
The InChIKey is POUHCENEBHMLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-3-12(15)14-10-5-6-11-9(8-10)4-7-13(16)17-11/h4-8H,2-3H2,1H3,(H,14,15).
What are the key properties of N-(2-oxochromen-6-yl)butanamide?
N-(2-oxochromen-6-yl)butanamide has a molecular weight of 231.25 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxochromen-6-yl)butanamide is sourced from PubChem (CID 969013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).