5-bromo-2,2-dimethyl-6-(2-nitrophenoxy)chromene

C17H14BrNO4 — CID 69397987

IUPAC5-bromo-2,2-dimethyl-6-(2-nitrophenoxy)chromene
SMILESCC1(C)C=Cc2c(ccc(Oc3ccccc3[N+](=O)[O-])c2Br)O1
InChIInChI=1S/C17H14BrNO4/c1-17(2)10-9-11-13(23-17)7-8-15(16(11)18)22-14-6-4-3-5-12(14)19(20)21/h3-10H,1-2H3
InChIKeyPYGJLEKTRHIZPR-UHFFFAOYSA-N
MW376.21 g/mol
LogP5.33
Rot. Bonds3

About 5-bromo-2,2-dimethyl-6-(2-nitrophenoxy)chromene

5-bromo-2,2-dimethyl-6-(2-nitrophenoxy)chromene (PubChem CID 69397987) has the molecular formula C17H14BrNO4 and a molecular weight of 376.21 g/mol. Its IUPAC name is 5-bromo-2,2-dimethyl-6-(2-nitrophenoxy)chromene.

Molecular Properties

Compound Name5-bromo-2,2-dimethyl-6-(2-nitrophenoxy)chromene
PubChem CID69397987
Molecular FormulaC17H14BrNO4
Molecular Weight376.21 g/mol
Exact Mass375.01
IUPAC Name5-bromo-2,2-dimethyl-6-(2-nitrophenoxy)chromene
SMILESCC1(C)C=Cc2c(ccc(Oc3ccccc3[N+](=O)[O-])c2Br)O1
InChIInChI=1S/C17H14BrNO4/c1-17(2)10-9-11-13(23-17)7-8-15(16(11)18)22-14-6-4-3-5-12(14)19(20)21/h3-10H,1-2H3
InChIKeyPYGJLEKTRHIZPR-UHFFFAOYSA-N
XLogP5.33
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.21
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 5-bromo-2,2-dimethyl-6-(2-nitrophenoxy)chromene?
The IUPAC name of 5-bromo-2,2-dimethyl-6-(2-nitrophenoxy)chromene (CID 69397987) is 5-bromo-2,2-dimethyl-6-(2-nitrophenoxy)chromene.
What is the SMILES notation for 5-bromo-2,2-dimethyl-6-(2-nitrophenoxy)chromene?
The canonical SMILES for 5-bromo-2,2-dimethyl-6-(2-nitrophenoxy)chromene is CC1(C)C=Cc2c(ccc(Oc3ccccc3[N+](=O)[O-])c2Br)O1.
What is the InChIKey of 5-bromo-2,2-dimethyl-6-(2-nitrophenoxy)chromene?
The InChIKey is PYGJLEKTRHIZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4/c1-17(2)10-9-11-13(23-17)7-8-15(16(11)18)22-14-6-4-3-5-12(14)19(20)21/h3-10H,1-2H3.
What are the key properties of 5-bromo-2,2-dimethyl-6-(2-nitrophenoxy)chromene?
5-bromo-2,2-dimethyl-6-(2-nitrophenoxy)chromene has a molecular weight of 376.21 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,2-dimethyl-6-(2-nitrophenoxy)chromene is sourced from PubChem (CID 69397987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).