N-[(7-hydroxy-3H-isochromen-4-yl)methyl]acetamide

C12H13NO3 — CID 87937728

IUPACN-[(7-hydroxy-3H-isochromen-4-yl)methyl]acetamide
SMILESCC(=O)NCC1=c2ccc(O)cc2=COC1
InChIInChI=1S/C12H13NO3/c1-8(14)13-5-10-7-16-6-9-4-11(15)2-3-12(9)10/h2-4,6,15H,5,7H2,1H3,(H,13,14)
InChIKeyYUNOWRRKXYZXTB-UHFFFAOYSA-N
MW219.24 g/mol
LogP-0.55
Rot. Bonds2

About N-[(7-hydroxy-3H-isochromen-4-yl)methyl]acetamide

N-[(7-hydroxy-3H-isochromen-4-yl)methyl]acetamide (PubChem CID 87937728) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is N-[(7-hydroxy-3H-isochromen-4-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(7-hydroxy-3H-isochromen-4-yl)methyl]acetamide
PubChem CID87937728
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC NameN-[(7-hydroxy-3H-isochromen-4-yl)methyl]acetamide
SMILESCC(=O)NCC1=c2ccc(O)cc2=COC1
InChIInChI=1S/C12H13NO3/c1-8(14)13-5-10-7-16-6-9-4-11(15)2-3-12(9)10/h2-4,6,15H,5,7H2,1H3,(H,13,14)
InChIKeyYUNOWRRKXYZXTB-UHFFFAOYSA-N
XLogP-0.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(7-hydroxy-3H-isochromen-4-yl)methyl]acetamide?
The IUPAC name of N-[(7-hydroxy-3H-isochromen-4-yl)methyl]acetamide (CID 87937728) is N-[(7-hydroxy-3H-isochromen-4-yl)methyl]acetamide.
What is the SMILES notation for N-[(7-hydroxy-3H-isochromen-4-yl)methyl]acetamide?
The canonical SMILES for N-[(7-hydroxy-3H-isochromen-4-yl)methyl]acetamide is CC(=O)NCC1=c2ccc(O)cc2=COC1.
What is the InChIKey of N-[(7-hydroxy-3H-isochromen-4-yl)methyl]acetamide?
The InChIKey is YUNOWRRKXYZXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(14)13-5-10-7-16-6-9-4-11(15)2-3-12(9)10/h2-4,6,15H,5,7H2,1H3,(H,13,14).
What are the key properties of N-[(7-hydroxy-3H-isochromen-4-yl)methyl]acetamide?
N-[(7-hydroxy-3H-isochromen-4-yl)methyl]acetamide has a molecular weight of 219.24 g/mol, XLogP of -0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-hydroxy-3H-isochromen-4-yl)methyl]acetamide is sourced from PubChem (CID 87937728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).