1,1-dibromo-5,6,7-trimethoxy-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene

C14H16Br2O3 — CID 11486151

IUPAC1,1-dibromo-5,6,7-trimethoxy-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene
SMILESCOc1cc2c(c(OC)c1OC)C1C(CC2)C1(Br)Br
InChIInChI=1S/C14H16Br2O3/c1-17-9-6-7-4-5-8-11(14(8,15)16)10(7)13(19-3)12(9)18-2/h6,8,11H,4-5H2,1-3H3
InChIKeySPRVMGGSHFACQF-UHFFFAOYSA-N
MW392.09 g/mol
LogP3.86
Rot. Bonds3

About 1,1-dibromo-5,6,7-trimethoxy-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene

1,1-dibromo-5,6,7-trimethoxy-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene (PubChem CID 11486151) has the molecular formula C14H16Br2O3 and a molecular weight of 392.09 g/mol. Its IUPAC name is 1,1-dibromo-5,6,7-trimethoxy-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene.

Molecular Properties

Compound Name1,1-dibromo-5,6,7-trimethoxy-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene
PubChem CID11486151
Molecular FormulaC14H16Br2O3
Molecular Weight392.09 g/mol
Exact Mass389.95
IUPAC Name1,1-dibromo-5,6,7-trimethoxy-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene
SMILESCOc1cc2c(c(OC)c1OC)C1C(CC2)C1(Br)Br
InChIInChI=1S/C14H16Br2O3/c1-17-9-6-7-4-5-8-11(14(8,15)16)10(7)13(19-3)12(9)18-2/h6,8,11H,4-5H2,1-3H3
InChIKeySPRVMGGSHFACQF-UHFFFAOYSA-N
XLogP3.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.09
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 10150215
(2-cyclopropyl-5,6,7-trimethoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 82544375
1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine
CID 86074646
7-hydroxy-2,3,4-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 71271654
1,2,3,6,7,8-hexamethoxy-9,10-dihydroanthracene
CID 126606780
7,8-dimethoxy-3,3a,4,5-tetrahydro-2H-acenaphthylen-1-one
CID 19820648
(6Z)-6-ethenyl-2,3,4-trimethoxy-5,8,9,10-tetrahydrobenzo[8]annulen-5-ol
CID 25131792
2,3,4-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ol
CID 24973086
1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene
CID 91416064
4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-one
CID 149446195
(9R)-3,4,5,14,15,16-hexamethoxy-9-methyl-10-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol
CID 100958787

Frequently Asked Questions

What is the IUPAC name of 1,1-dibromo-5,6,7-trimethoxy-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene?
The IUPAC name of 1,1-dibromo-5,6,7-trimethoxy-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene (CID 11486151) is 1,1-dibromo-5,6,7-trimethoxy-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene.
What is the SMILES notation for 1,1-dibromo-5,6,7-trimethoxy-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene?
The canonical SMILES for 1,1-dibromo-5,6,7-trimethoxy-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene is COc1cc2c(c(OC)c1OC)C1C(CC2)C1(Br)Br.
What is the InChIKey of 1,1-dibromo-5,6,7-trimethoxy-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene?
The InChIKey is SPRVMGGSHFACQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2O3/c1-17-9-6-7-4-5-8-11(14(8,15)16)10(7)13(19-3)12(9)18-2/h6,8,11H,4-5H2,1-3H3.
What are the key properties of 1,1-dibromo-5,6,7-trimethoxy-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene?
1,1-dibromo-5,6,7-trimethoxy-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene has a molecular weight of 392.09 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromo-5,6,7-trimethoxy-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene is sourced from PubChem (CID 11486151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).