5-bromo-2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazole

C16H12BrNO2 — CID 163241875

IUPAC5-bromo-2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazole
SMILESBrc1ccc2oc(C3COc4ccccc4C3)nc2c1
InChIInChI=1S/C16H12BrNO2/c17-12-5-6-15-13(8-12)18-16(20-15)11-7-10-3-1-2-4-14(10)19-9-11/h1-6,8,11H,7,9H2
InChIKeyMBMOLDSGOXUBDS-UHFFFAOYSA-N
MW330.18 g/mol
LogP4.31
Rot. Bonds1

About 5-bromo-2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazole

5-bromo-2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazole (PubChem CID 163241875) has the molecular formula C16H12BrNO2 and a molecular weight of 330.18 g/mol. Its IUPAC name is 5-bromo-2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-bromo-2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazole
PubChem CID163241875
Molecular FormulaC16H12BrNO2
Molecular Weight330.18 g/mol
Exact Mass329.01
IUPAC Name5-bromo-2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazole
SMILESBrc1ccc2oc(C3COc4ccccc4C3)nc2c1
InChIInChI=1S/C16H12BrNO2/c17-12-5-6-15-13(8-12)18-16(20-15)11-7-10-3-1-2-4-14(10)19-9-11/h1-6,8,11H,7,9H2
InChIKeyMBMOLDSGOXUBDS-UHFFFAOYSA-N
XLogP4.31
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(1-phenylpiperidin-4-yl)-1,3-benzoxazole
CID 135155998
cis-(1S,3R)-3-(5-bromo-1,3-benzoxazol-2-yl)cyclopentan-1-amine
CID 106323731
5-bromo-3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-thiadiazole
CID 102618251
2-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(1H-pyrazol-4-yl)-1,3-benzoxazole
CID 129392088
methyl 4-(5-bromo-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate
CID 135155937
2-[5-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 63589294
2-(3,4-dihydro-1,2-benzodioxin-3-yl)-1,3-benzoxazole
CID 174524376
4-(3,4-dihydro-2H-chromen-3-yl)benzene-1,3-diol
CID 139809687
5-bromo-4-chloro-6-cyclopropyl-2-(3,4-dihydro-2H-chromen-3-yl)pyrimidine
CID 66292068
5-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 29170089
2-(3,4-dihydro-2H-chromen-3-yl)-6-methylpyrimidin-4-amine
CID 65406183
2-(3,4-dihydro-2H-chromen-3-yl)-6-methyl-1H-benzimidazole
CID 63590184

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazole?
The IUPAC name of 5-bromo-2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazole (CID 163241875) is 5-bromo-2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-bromo-2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazole?
The canonical SMILES for 5-bromo-2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazole is Brc1ccc2oc(C3COc4ccccc4C3)nc2c1.
What is the InChIKey of 5-bromo-2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazole?
The InChIKey is MBMOLDSGOXUBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2/c17-12-5-6-15-13(8-12)18-16(20-15)11-7-10-3-1-2-4-14(10)19-9-11/h1-6,8,11H,7,9H2.
What are the key properties of 5-bromo-2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazole?
5-bromo-2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazole has a molecular weight of 330.18 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazole is sourced from PubChem (CID 163241875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).