6-[bromo-(3-iodophenyl)methyl]-3,4-dihydro-2H-chromene

C16H14BrIO — CID 63444280

IUPAC6-[bromo-(3-iodophenyl)methyl]-3,4-dihydro-2H-chromene
SMILESBrC(c1cccc(I)c1)c1ccc2c(c1)CCCO2
InChIInChI=1S/C16H14BrIO/c17-16(12-3-1-5-14(18)10-12)13-6-7-15-11(9-13)4-2-8-19-15/h1,3,5-7,9-10,16H,2,4,8H2
InChIKeyKBHXTKYCSWTSAD-UHFFFAOYSA-N
MW429.10 g/mol
LogP5.10
Rot. Bonds2

About 6-[bromo-(3-iodophenyl)methyl]-3,4-dihydro-2H-chromene

6-[bromo-(3-iodophenyl)methyl]-3,4-dihydro-2H-chromene (PubChem CID 63444280) has the molecular formula C16H14BrIO and a molecular weight of 429.10 g/mol. Its IUPAC name is 6-[bromo-(3-iodophenyl)methyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name6-[bromo-(3-iodophenyl)methyl]-3,4-dihydro-2H-chromene
PubChem CID63444280
Molecular FormulaC16H14BrIO
Molecular Weight429.10 g/mol
Exact Mass427.93
IUPAC Name6-[bromo-(3-iodophenyl)methyl]-3,4-dihydro-2H-chromene
SMILESBrC(c1cccc(I)c1)c1ccc2c(c1)CCCO2
InChIInChI=1S/C16H14BrIO/c17-16(12-3-1-5-14(18)10-12)13-6-7-15-11(9-13)4-2-8-19-15/h1,3,5-7,9-10,16H,2,4,8H2
InChIKeyKBHXTKYCSWTSAD-UHFFFAOYSA-N
XLogP5.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.10
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-[bromo-(4-bromophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63444189
6-[bromo(thiophen-3-yl)methyl]-3,4-dihydro-2H-chromene
CID 61098210
5-[bromo(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 63439179
6-[bromo-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 61097211
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol
CID 61101436
6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 62920915
6-[bromo-(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-chromene
CID 82891172
6-[chloro-(3-chloro-4-iodophenyl)methyl]-3,4-dihydro-2H-chromene
CID 103210760
6-[2-(3-bromophenyl)-1-chloroethyl]-3,4-dihydro-2H-chromene
CID 63435145
6-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-chromene
CID 80739025
7-[bromo-(3-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 63442904
[3-(aminomethyl)phenyl]-(3,4-dihydro-2H-chromen-6-yl)methanamine
CID 116936978

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(3-iodophenyl)methyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 6-[bromo-(3-iodophenyl)methyl]-3,4-dihydro-2H-chromene (CID 63444280) is 6-[bromo-(3-iodophenyl)methyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 6-[bromo-(3-iodophenyl)methyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 6-[bromo-(3-iodophenyl)methyl]-3,4-dihydro-2H-chromene is BrC(c1cccc(I)c1)c1ccc2c(c1)CCCO2.
What is the InChIKey of 6-[bromo-(3-iodophenyl)methyl]-3,4-dihydro-2H-chromene?
The InChIKey is KBHXTKYCSWTSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrIO/c17-16(12-3-1-5-14(18)10-12)13-6-7-15-11(9-13)4-2-8-19-15/h1,3,5-7,9-10,16H,2,4,8H2.
What are the key properties of 6-[bromo-(3-iodophenyl)methyl]-3,4-dihydro-2H-chromene?
6-[bromo-(3-iodophenyl)methyl]-3,4-dihydro-2H-chromene has a molecular weight of 429.10 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(3-iodophenyl)methyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 63444280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).