6-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)-2,3,4a,8a-tetrahydro-1H-naphthalene-1,4-dicarboxylic acid

C18H18Br2O4 — CID 143660056

IUPAC6-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)-2,3,4a,8a-tetrahydro-1H-naphthalene-1,4-dicarboxylic acid
SMILESO=C(O)C1CCC(C(=O)O)(C2C=CC(Br)=CC2)C2C=C(Br)C=CC12
InChIInChI=1S/C18H18Br2O4/c19-11-3-1-10(2-4-11)18(17(23)24)8-7-14(16(21)22)13-6-5-12(20)9-15(13)18/h1,3-6,9-10,13-15H,2,7-8H2,(H,21,22)(H,23,24)
InChIKeyBWFZEYKJVRGFCH-UHFFFAOYSA-N
MW458.15 g/mol
LogP4.49
Rot. Bonds3

About 6-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)-2,3,4a,8a-tetrahydro-1H-naphthalene-1,4-dicarboxylic acid

6-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)-2,3,4a,8a-tetrahydro-1H-naphthalene-1,4-dicarboxylic acid (PubChem CID 143660056) has the molecular formula C18H18Br2O4 and a molecular weight of 458.15 g/mol. Its IUPAC name is 6-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)-2,3,4a,8a-tetrahydro-1H-naphthalene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name6-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)-2,3,4a,8a-tetrahydro-1H-naphthalene-1,4-dicarboxylic acid
PubChem CID143660056
Molecular FormulaC18H18Br2O4
Molecular Weight458.15 g/mol
Exact Mass455.96
IUPAC Name6-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)-2,3,4a,8a-tetrahydro-1H-naphthalene-1,4-dicarboxylic acid
SMILESO=C(O)C1CCC(C(=O)O)(C2C=CC(Br)=CC2)C2C=C(Br)C=CC12
InChIInChI=1S/C18H18Br2O4/c19-11-3-1-10(2-4-11)18(17(23)24)8-7-14(16(21)22)13-6-5-12(20)9-15(13)18/h1,3-6,9-10,13-15H,2,7-8H2,(H,21,22)(H,23,24)
InChIKeyBWFZEYKJVRGFCH-UHFFFAOYSA-N
XLogP4.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.15
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)-2,3,4a,8a-tetrahydro-1H-naphthalene-1,4-dicarboxylic acid with MolForge

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Related Compounds

3-(4-bromocyclohexa-2,4-dien-1-yl)prop-2-enoic acid
CID 66915482
6-bromo-1,1,4,4-tetramethyl-2,3,4a,8a-tetrahydronaphthalene
CID 142949508
2-bromo-5-iodocyclohexa-1,3-diene
CID 118458200
5-(4-bromocyclohexa-2,4-dien-1-yl)pyrrolidin-2-one
CID 165110471
(1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid
CID 10921361
7-bromo-1-propan-2-yl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115058003
6-bromo-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 18545988
3-(4-bromocyclohexa-2,4-dien-1-yl)-2-methyl-1,2-dihydropyrrol-5-one
CID 143515008
(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid
CID 162424073
2-bromo-5-ethenylcyclohexa-1,3-diene
CID 90773637
(2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 172618502
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)-2,3,4a,8a-tetrahydro-1H-naphthalene-1,4-dicarboxylic acid?
The IUPAC name of 6-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)-2,3,4a,8a-tetrahydro-1H-naphthalene-1,4-dicarboxylic acid (CID 143660056) is 6-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)-2,3,4a,8a-tetrahydro-1H-naphthalene-1,4-dicarboxylic acid.
What is the SMILES notation for 6-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)-2,3,4a,8a-tetrahydro-1H-naphthalene-1,4-dicarboxylic acid?
The canonical SMILES for 6-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)-2,3,4a,8a-tetrahydro-1H-naphthalene-1,4-dicarboxylic acid is O=C(O)C1CCC(C(=O)O)(C2C=CC(Br)=CC2)C2C=C(Br)C=CC12.
What is the InChIKey of 6-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)-2,3,4a,8a-tetrahydro-1H-naphthalene-1,4-dicarboxylic acid?
The InChIKey is BWFZEYKJVRGFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2O4/c19-11-3-1-10(2-4-11)18(17(23)24)8-7-14(16(21)22)13-6-5-12(20)9-15(13)18/h1,3-6,9-10,13-15H,2,7-8H2,(H,21,22)(H,23,24).
What are the key properties of 6-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)-2,3,4a,8a-tetrahydro-1H-naphthalene-1,4-dicarboxylic acid?
6-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)-2,3,4a,8a-tetrahydro-1H-naphthalene-1,4-dicarboxylic acid has a molecular weight of 458.15 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)-2,3,4a,8a-tetrahydro-1H-naphthalene-1,4-dicarboxylic acid is sourced from PubChem (CID 143660056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).