6-bromo-4-ethyl-7-nitrochromen-2-one

C11H8BrNO4 — CID 145414645

IUPAC6-bromo-4-ethyl-7-nitrochromen-2-one
SMILESCCc1cc(=O)oc2cc([N+](=O)[O-])c(Br)cc12
InChIInChI=1S/C11H8BrNO4/c1-2-6-3-11(14)17-10-5-9(13(15)16)8(12)4-7(6)10/h3-5H,2H2,1H3
InChIKeyRFLSNOZXARCCSF-UHFFFAOYSA-N
MW298.09 g/mol
LogP3.03
Rot. Bonds2

About 6-bromo-4-ethyl-7-nitrochromen-2-one

6-bromo-4-ethyl-7-nitrochromen-2-one (PubChem CID 145414645) has the molecular formula C11H8BrNO4 and a molecular weight of 298.09 g/mol. Its IUPAC name is 6-bromo-4-ethyl-7-nitrochromen-2-one.

Molecular Properties

Compound Name6-bromo-4-ethyl-7-nitrochromen-2-one
PubChem CID145414645
Molecular FormulaC11H8BrNO4
Molecular Weight298.09 g/mol
Exact Mass296.96
IUPAC Name6-bromo-4-ethyl-7-nitrochromen-2-one
SMILESCCc1cc(=O)oc2cc([N+](=O)[O-])c(Br)cc12
InChIInChI=1S/C11H8BrNO4/c1-2-6-3-11(14)17-10-5-9(13(15)16)8(12)4-7(6)10/h3-5H,2H2,1H3
InChIKeyRFLSNOZXARCCSF-UHFFFAOYSA-N
XLogP3.03
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-bromo-4-ethyl-7-nitrochromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-ethyl-7-nitrochromen-2-one?
The IUPAC name of 6-bromo-4-ethyl-7-nitrochromen-2-one (CID 145414645) is 6-bromo-4-ethyl-7-nitrochromen-2-one.
What is the SMILES notation for 6-bromo-4-ethyl-7-nitrochromen-2-one?
The canonical SMILES for 6-bromo-4-ethyl-7-nitrochromen-2-one is CCc1cc(=O)oc2cc([N+](=O)[O-])c(Br)cc12.
What is the InChIKey of 6-bromo-4-ethyl-7-nitrochromen-2-one?
The InChIKey is RFLSNOZXARCCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4/c1-2-6-3-11(14)17-10-5-9(13(15)16)8(12)4-7(6)10/h3-5H,2H2,1H3.
What are the key properties of 6-bromo-4-ethyl-7-nitrochromen-2-one?
6-bromo-4-ethyl-7-nitrochromen-2-one has a molecular weight of 298.09 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-ethyl-7-nitrochromen-2-one is sourced from PubChem (CID 145414645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).