6,7,7-trimethyl-3H-pyrrolo[2,3-f][1,3]benzoxazol-2-one

C12H12N2O2 — CID 121015992

IUPAC6,7,7-trimethyl-3H-pyrrolo[2,3-f][1,3]benzoxazol-2-one
SMILESCC1=Nc2cc3[nH]c(=O)oc3cc2C1(C)C
InChIInChI=1S/C12H12N2O2/c1-6-12(2,3)7-4-10-9(5-8(7)13-6)14-11(15)16-10/h4-5H,1-3H3,(H,14,15)
InChIKeyACMOKOBPVKXUIK-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.50
Rot. Bonds

About 6,7,7-trimethyl-3H-pyrrolo[2,3-f][1,3]benzoxazol-2-one

6,7,7-trimethyl-3H-pyrrolo[2,3-f][1,3]benzoxazol-2-one (PubChem CID 121015992) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 6,7,7-trimethyl-3H-pyrrolo[2,3-f][1,3]benzoxazol-2-one.

Molecular Properties

Compound Name6,7,7-trimethyl-3H-pyrrolo[2,3-f][1,3]benzoxazol-2-one
PubChem CID121015992
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name6,7,7-trimethyl-3H-pyrrolo[2,3-f][1,3]benzoxazol-2-one
SMILESCC1=Nc2cc3[nH]c(=O)oc3cc2C1(C)C
InChIInChI=1S/C12H12N2O2/c1-6-12(2,3)7-4-10-9(5-8(7)13-6)14-11(15)16-10/h4-5H,1-3H3,(H,14,15)
InChIKeyACMOKOBPVKXUIK-UHFFFAOYSA-N
XLogP2.50
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
5,6-difluoro-3H-1,3-benzoxazol-2-one
CID 11535637
5-methyl-6-[(E)-prop-1-enyl]-3H-1,3-benzoxazol-2-one
CID 155726920
5,6-dimethoxy-2,3,3-trimethylindole
CID 12844901
5-[1-(hydroxymethyl)-2,2-dimethylcyclopropyl]-3H-1,3-benzoxazol-2-one
CID 116842709
5-(2-hydroxypropan-2-yl)-3H-1,3-benzoxazol-2-one
CID 117283453
6-methylsulfanyl-3H-1,3-benzoxazol-2-one
CID 130992219
5-chloro-6-hydroxy-3H-1,3-benzoxazol-2-one
CID 171035252
6-chloro-5-fluoro-3H-1,3-benzoxazol-2-one
CID 58343933
2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid
CID 116918130
5-chloro-6-[(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 169443599
CID 67925044
CID 67925044

Frequently Asked Questions

What is the IUPAC name of 6,7,7-trimethyl-3H-pyrrolo[2,3-f][1,3]benzoxazol-2-one?
The IUPAC name of 6,7,7-trimethyl-3H-pyrrolo[2,3-f][1,3]benzoxazol-2-one (CID 121015992) is 6,7,7-trimethyl-3H-pyrrolo[2,3-f][1,3]benzoxazol-2-one.
What is the SMILES notation for 6,7,7-trimethyl-3H-pyrrolo[2,3-f][1,3]benzoxazol-2-one?
The canonical SMILES for 6,7,7-trimethyl-3H-pyrrolo[2,3-f][1,3]benzoxazol-2-one is CC1=Nc2cc3[nH]c(=O)oc3cc2C1(C)C.
What is the InChIKey of 6,7,7-trimethyl-3H-pyrrolo[2,3-f][1,3]benzoxazol-2-one?
The InChIKey is ACMOKOBPVKXUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-6-12(2,3)7-4-10-9(5-8(7)13-6)14-11(15)16-10/h4-5H,1-3H3,(H,14,15).
What are the key properties of 6,7,7-trimethyl-3H-pyrrolo[2,3-f][1,3]benzoxazol-2-one?
6,7,7-trimethyl-3H-pyrrolo[2,3-f][1,3]benzoxazol-2-one has a molecular weight of 216.24 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,7-trimethyl-3H-pyrrolo[2,3-f][1,3]benzoxazol-2-one is sourced from PubChem (CID 121015992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).