7-bromo-6-hydroxy-4,4-dimethyl-5-nitro-3H-chromen-2-one

C11H10BrNO5 — CID 628887

IUPAC7-bromo-6-hydroxy-4,4-dimethyl-5-nitro-3H-chromen-2-one
SMILESCC1(C)CC(=O)Oc2cc(Br)c(O)c([N+](=O)[O-])c21
InChIInChI=1S/C11H10BrNO5/c1-11(2)4-7(14)18-6-3-5(12)10(15)9(8(6)11)13(16)17/h3,15H,4H2,1-2H3
InChIKeyLNQHZOYUMKOYGS-UHFFFAOYSA-N
MW316.11 g/mol
LogP2.65
Rot. Bonds1

About 7-bromo-6-hydroxy-4,4-dimethyl-5-nitro-3H-chromen-2-one

7-bromo-6-hydroxy-4,4-dimethyl-5-nitro-3H-chromen-2-one (PubChem CID 628887) has the molecular formula C11H10BrNO5 and a molecular weight of 316.11 g/mol. Its IUPAC name is 7-bromo-6-hydroxy-4,4-dimethyl-5-nitro-3H-chromen-2-one.

Molecular Properties

Compound Name7-bromo-6-hydroxy-4,4-dimethyl-5-nitro-3H-chromen-2-one
PubChem CID628887
Molecular FormulaC11H10BrNO5
Molecular Weight316.11 g/mol
Exact Mass314.97
IUPAC Name7-bromo-6-hydroxy-4,4-dimethyl-5-nitro-3H-chromen-2-one
SMILESCC1(C)CC(=O)Oc2cc(Br)c(O)c([N+](=O)[O-])c21
InChIInChI=1S/C11H10BrNO5/c1-11(2)4-7(14)18-6-3-5(12)10(15)9(8(6)11)13(16)17/h3,15H,4H2,1-2H3
InChIKeyLNQHZOYUMKOYGS-UHFFFAOYSA-N
XLogP2.65
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-hydroxy-4,4-dimethyl-5-nitro-3H-chromen-2-one?
The IUPAC name of 7-bromo-6-hydroxy-4,4-dimethyl-5-nitro-3H-chromen-2-one (CID 628887) is 7-bromo-6-hydroxy-4,4-dimethyl-5-nitro-3H-chromen-2-one.
What is the SMILES notation for 7-bromo-6-hydroxy-4,4-dimethyl-5-nitro-3H-chromen-2-one?
The canonical SMILES for 7-bromo-6-hydroxy-4,4-dimethyl-5-nitro-3H-chromen-2-one is CC1(C)CC(=O)Oc2cc(Br)c(O)c([N+](=O)[O-])c21.
What is the InChIKey of 7-bromo-6-hydroxy-4,4-dimethyl-5-nitro-3H-chromen-2-one?
The InChIKey is LNQHZOYUMKOYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO5/c1-11(2)4-7(14)18-6-3-5(12)10(15)9(8(6)11)13(16)17/h3,15H,4H2,1-2H3.
What are the key properties of 7-bromo-6-hydroxy-4,4-dimethyl-5-nitro-3H-chromen-2-one?
7-bromo-6-hydroxy-4,4-dimethyl-5-nitro-3H-chromen-2-one has a molecular weight of 316.11 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-hydroxy-4,4-dimethyl-5-nitro-3H-chromen-2-one is sourced from PubChem (CID 628887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).