7-bromo-6-methyl-1H-pyrano[2,3-e][1,3]benzoxazole-2,8-dione

C11H6BrNO4 — CID 2754053

IUPAC7-bromo-6-methyl-1H-pyrano[2,3-e][1,3]benzoxazole-2,8-dione
SMILESCc1c(Br)c(=O)oc2c1ccc1oc(=O)[nH]c12
InChIInChI=1S/C11H6BrNO4/c1-4-5-2-3-6-8(13-11(15)16-6)9(5)17-10(14)7(4)12/h2-3H,1H3,(H,13,15)
InChIKeyJLZBEHQHLTYKRW-UHFFFAOYSA-N
MW296.08 g/mol
LogP2.30
Rot. Bonds

About 7-bromo-6-methyl-1H-pyrano[2,3-e][1,3]benzoxazole-2,8-dione

7-bromo-6-methyl-1H-pyrano[2,3-e][1,3]benzoxazole-2,8-dione (PubChem CID 2754053) has the molecular formula C11H6BrNO4 and a molecular weight of 296.08 g/mol. Its IUPAC name is 7-bromo-6-methyl-1H-pyrano[2,3-e][1,3]benzoxazole-2,8-dione.

Molecular Properties

Compound Name7-bromo-6-methyl-1H-pyrano[2,3-e][1,3]benzoxazole-2,8-dione
PubChem CID2754053
Molecular FormulaC11H6BrNO4
Molecular Weight296.08 g/mol
Exact Mass294.95
IUPAC Name7-bromo-6-methyl-1H-pyrano[2,3-e][1,3]benzoxazole-2,8-dione
SMILESCc1c(Br)c(=O)oc2c1ccc1oc(=O)[nH]c12
InChIInChI=1S/C11H6BrNO4/c1-4-5-2-3-6-8(13-11(15)16-6)9(5)17-10(14)7(4)12/h2-3H,1H3,(H,13,15)
InChIKeyJLZBEHQHLTYKRW-UHFFFAOYSA-N
XLogP2.30
TPSA76.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.08
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(8-Acetamido-4-methyl-2-oxochromen-7-yl) acetate
CID 3237311
[4-Methyl-2-oxo-8-(propanoylamino)chromen-7-yl] propanoate
CID 4223974
N-(7-hydroxy-4-methyl-2-oxochromen-8-yl)prop-2-enamide
CID 13722402
N-(7-hydroxy-4-methyl-2-oxochromen-8-yl)acetamide
CID 121010797
N-(7-hydroxy-4-methyl-2-oxochromen-8-yl)propanamide
CID 172441112
phenyl N-(7-hydroxy-4-methyl-2-oxochromen-8-yl)carbamate
CID 172442664
2-methylpropyl N-(7-hydroxy-4-methyl-2-oxochromen-8-yl)carbamate
CID 172446338
ethyl N-(7-hydroxy-4-methyl-2-oxochromen-8-yl)carbamate
CID 172446705
propan-2-yl N-(7-hydroxy-4-methyl-2-oxochromen-8-yl)carbamate
CID 172448008
benzyl N-(7-hydroxy-4-methyl-2-oxochromen-8-yl)carbamate
CID 172453206
methyl N-(7-hydroxy-4-methyl-2-oxochromen-8-yl)carbamate
CID 172459640
chloromethyl N-(7-hydroxy-4-methyl-2-oxochromen-8-yl)carbamate
CID 172462963

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-methyl-1H-pyrano[2,3-e][1,3]benzoxazole-2,8-dione?
The IUPAC name of 7-bromo-6-methyl-1H-pyrano[2,3-e][1,3]benzoxazole-2,8-dione (CID 2754053) is 7-bromo-6-methyl-1H-pyrano[2,3-e][1,3]benzoxazole-2,8-dione.
What is the SMILES notation for 7-bromo-6-methyl-1H-pyrano[2,3-e][1,3]benzoxazole-2,8-dione?
The canonical SMILES for 7-bromo-6-methyl-1H-pyrano[2,3-e][1,3]benzoxazole-2,8-dione is Cc1c(Br)c(=O)oc2c1ccc1oc(=O)[nH]c12.
What is the InChIKey of 7-bromo-6-methyl-1H-pyrano[2,3-e][1,3]benzoxazole-2,8-dione?
The InChIKey is JLZBEHQHLTYKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrNO4/c1-4-5-2-3-6-8(13-11(15)16-6)9(5)17-10(14)7(4)12/h2-3H,1H3,(H,13,15).
What are the key properties of 7-bromo-6-methyl-1H-pyrano[2,3-e][1,3]benzoxazole-2,8-dione?
7-bromo-6-methyl-1H-pyrano[2,3-e][1,3]benzoxazole-2,8-dione has a molecular weight of 296.08 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-methyl-1H-pyrano[2,3-e][1,3]benzoxazole-2,8-dione is sourced from PubChem (CID 2754053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).