6-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene

C16H21BrO2 — CID 103557780

IUPAC6-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene
SMILESCOC1(CC(Br)c2ccc3c(c2)CCCO3)CCC1
InChIInChI=1S/C16H21BrO2/c1-18-16(7-3-8-16)11-14(17)12-5-6-15-13(10-12)4-2-9-19-15/h5-6,10,14H,2-4,7-9,11H2,1H3
InChIKeyXXQNCLDKNJEQLM-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.41
Rot. Bonds4

About 6-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene

6-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene (PubChem CID 103557780) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 6-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name6-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene
PubChem CID103557780
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name6-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene
SMILESCOC1(CC(Br)c2ccc3c(c2)CCCO3)CCC1
InChIInChI=1S/C16H21BrO2/c1-18-16(7-3-8-16)11-14(17)12-5-6-15-13(10-12)4-2-9-19-15/h5-6,10,14H,2-4,7-9,11H2,1H3
InChIKeyXXQNCLDKNJEQLM-UHFFFAOYSA-N
XLogP4.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-chromen-6-yl)-1-methoxy-N,N-dimethylmethanamine
CID 116914506
1-bromo-4-[1-bromo-2-(1-methoxycyclobutyl)ethyl]benzene
CID 103557717
4-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-methoxycyclobutyl)butan-2-ol
CID 103560129
6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 62920915
6-[bromo-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 61097211
8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 103557871
6-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene
CID 103165849
6-[bromo-(4-bromophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63444189
6-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3,4-dihydro-2H-chromene
CID 63434925
6-[1-(3-ethyl-4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene
CID 145129554
methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate
CID 116964483
3,4-dihydro-2H-chromen-6-yl-(1-methylcyclohexyl)methanol
CID 106828329

Frequently Asked Questions

What is the IUPAC name of 6-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 6-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene (CID 103557780) is 6-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 6-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 6-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene is COC1(CC(Br)c2ccc3c(c2)CCCO3)CCC1.
What is the InChIKey of 6-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene?
The InChIKey is XXQNCLDKNJEQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-18-16(7-3-8-16)11-14(17)12-5-6-15-13(10-12)4-2-9-19-15/h5-6,10,14H,2-4,7-9,11H2,1H3.
What are the key properties of 6-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene?
6-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene has a molecular weight of 325.25 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 103557780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).