3,8-dibromo-7-hydroxy-4-methyl-6-nitrochromen-2-one

C10H5Br2NO5 — CID 24799273

IUPAC3,8-dibromo-7-hydroxy-4-methyl-6-nitrochromen-2-one
SMILESCc1c(Br)c(=O)oc2c(Br)c(O)c([N+](=O)[O-])cc12
InChIInChI=1S/C10H5Br2NO5/c1-3-4-2-5(13(16)17)8(14)7(12)9(4)18-10(15)6(3)11/h2,14H,1H3
InChIKeyUYZSLPMRCLOXSX-UHFFFAOYSA-N
MW378.96 g/mol
LogP3.24
Rot. Bonds1

About 3,8-dibromo-7-hydroxy-4-methyl-6-nitrochromen-2-one

3,8-dibromo-7-hydroxy-4-methyl-6-nitrochromen-2-one (PubChem CID 24799273) has the molecular formula C10H5Br2NO5 and a molecular weight of 378.96 g/mol. Its IUPAC name is 3,8-dibromo-7-hydroxy-4-methyl-6-nitrochromen-2-one.

Molecular Properties

Compound Name3,8-dibromo-7-hydroxy-4-methyl-6-nitrochromen-2-one
PubChem CID24799273
Molecular FormulaC10H5Br2NO5
Molecular Weight378.96 g/mol
Exact Mass376.85
IUPAC Name3,8-dibromo-7-hydroxy-4-methyl-6-nitrochromen-2-one
SMILESCc1c(Br)c(=O)oc2c(Br)c(O)c([N+](=O)[O-])cc12
InChIInChI=1S/C10H5Br2NO5/c1-3-4-2-5(13(16)17)8(14)7(12)9(4)18-10(15)6(3)11/h2,14H,1H3
InChIKeyUYZSLPMRCLOXSX-UHFFFAOYSA-N
XLogP3.24
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.96
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 3,8-dibromo-7-hydroxy-4-methyl-6-nitrochromen-2-one?
The IUPAC name of 3,8-dibromo-7-hydroxy-4-methyl-6-nitrochromen-2-one (CID 24799273) is 3,8-dibromo-7-hydroxy-4-methyl-6-nitrochromen-2-one.
What is the SMILES notation for 3,8-dibromo-7-hydroxy-4-methyl-6-nitrochromen-2-one?
The canonical SMILES for 3,8-dibromo-7-hydroxy-4-methyl-6-nitrochromen-2-one is Cc1c(Br)c(=O)oc2c(Br)c(O)c([N+](=O)[O-])cc12.
What is the InChIKey of 3,8-dibromo-7-hydroxy-4-methyl-6-nitrochromen-2-one?
The InChIKey is UYZSLPMRCLOXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Br2NO5/c1-3-4-2-5(13(16)17)8(14)7(12)9(4)18-10(15)6(3)11/h2,14H,1H3.
What are the key properties of 3,8-dibromo-7-hydroxy-4-methyl-6-nitrochromen-2-one?
3,8-dibromo-7-hydroxy-4-methyl-6-nitrochromen-2-one has a molecular weight of 378.96 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dibromo-7-hydroxy-4-methyl-6-nitrochromen-2-one is sourced from PubChem (CID 24799273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).