4-bromo-2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]

C17H14BrClO2 — CID 156813626

IUPAC4-bromo-2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]
SMILESClc1ccc2c(c1)CCCCC21Oc2cccc(Br)c2O1
InChIInChI=1S/C17H14BrClO2/c18-14-5-3-6-15-16(14)21-17(20-15)9-2-1-4-11-10-12(19)7-8-13(11)17/h3,5-8,10H,1-2,4,9H2
InChIKeyRKWQXXHANTUWSI-UHFFFAOYSA-N
MW365.65 g/mol
LogP5.45
Rot. Bonds

About 4-bromo-2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]

4-bromo-2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene] (PubChem CID 156813626) has the molecular formula C17H14BrClO2 and a molecular weight of 365.65 g/mol. Its IUPAC name is 4-bromo-2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene].

Molecular Properties

Compound Name4-bromo-2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]
PubChem CID156813626
Molecular FormulaC17H14BrClO2
Molecular Weight365.65 g/mol
Exact Mass363.99
IUPAC Name4-bromo-2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]
SMILESClc1ccc2c(c1)CCCCC21Oc2cccc(Br)c2O1
InChIInChI=1S/C17H14BrClO2/c18-14-5-3-6-15-16(14)21-17(20-15)9-2-1-4-11-10-12(19)7-8-13(11)17/h3,5-8,10H,1-2,4,9H2
InChIKeyRKWQXXHANTUWSI-UHFFFAOYSA-N
XLogP5.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.65
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-bromo-2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene] with MolForge

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Related Compounds

2-[[4-(2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 156813749
5-bromo-3-(4-chloro-2-fluorophenyl)-3-(fluoromethyl)-2H-1,4-benzodioxine
CID 166094969
4-bromo-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene
CID 167638492
7-chlorospiro[2,3,4,5-tetrahydro-2-benzazepine-1,1'-cyclopropane]
CID 115025622
2-(4-chloro-2-fluorophenyl)-4-fluoro-2-methyl-1,3-benzodioxole
CID 169090437
6-chloro-1-(methoxymethyl)-3,4-dihydro-2H-naphthalen-1-amine
CID 105483573
1-amino-6-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 83911212
methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 139467780
5-bromo-3a-(4-chlorophenyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzoxazol-1-one
CID 156813718
4-bromo-2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxole
CID 155627039
8-bromo-6-chloro-2,2-dimethyl-3,4-dihydrochromene
CID 171787900
6-chloro-2,2-dimethyl-3,4-dihydrochromene
CID 11769444

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]?
The IUPAC name of 4-bromo-2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene] (CID 156813626) is 4-bromo-2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene].
What is the SMILES notation for 4-bromo-2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]?
The canonical SMILES for 4-bromo-2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene] is Clc1ccc2c(c1)CCCCC21Oc2cccc(Br)c2O1.
What is the InChIKey of 4-bromo-2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]?
The InChIKey is RKWQXXHANTUWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClO2/c18-14-5-3-6-15-16(14)21-17(20-15)9-2-1-4-11-10-12(19)7-8-13(11)17/h3,5-8,10H,1-2,4,9H2.
What are the key properties of 4-bromo-2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]?
4-bromo-2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene] has a molecular weight of 365.65 g/mol, XLogP of 5.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene] is sourced from PubChem (CID 156813626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).