(1R,1aR,6aS)-3-bromo-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C11H8BrClO2 — CID 125453039

IUPAC(1R,1aR,6aS)-3-bromo-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2Cc3c(Cl)cc(Br)cc3[C@H]21
InChIInChI=1S/C11H8BrClO2/c12-4-1-6-5(8(13)2-4)3-7-9(6)10(7)11(14)15/h1-2,7,9-10H,3H2,(H,14,15)/t7-,9+,10+/m0/s1
InChIKeyKOFWJORBHWOFFZ-FXBDTBDDSA-N
MW287.54 g/mol
LogP3.07
Rot. Bonds1

About (1R,1aR,6aS)-3-bromo-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

(1R,1aR,6aS)-3-bromo-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 125453039) has the molecular formula C11H8BrClO2 and a molecular weight of 287.54 g/mol. Its IUPAC name is (1R,1aR,6aS)-3-bromo-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,1aR,6aS)-3-bromo-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
PubChem CID125453039
Molecular FormulaC11H8BrClO2
Molecular Weight287.54 g/mol
Exact Mass285.94
IUPAC Name(1R,1aR,6aS)-3-bromo-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2Cc3c(Cl)cc(Br)cc3[C@H]21
InChIInChI=1S/C11H8BrClO2/c12-4-1-6-5(8(13)2-4)3-7-9(6)10(7)11(14)15/h1-2,7,9-10H,3H2,(H,14,15)/t7-,9+,10+/m0/s1
InChIKeyKOFWJORBHWOFFZ-FXBDTBDDSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,1aR,6aS)-3-bromo-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid with MolForge

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Related Compounds

(1R,1aS,6aS)-3-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125453787
5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 126822118
(1S,1aS,6aR)-4-hydroxy-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 68501974
2-(6-bromo-4-chloro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoic acid
CID 90190872
(1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962097
2-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 60942132
2-(5-bromo-3-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 53270129
2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64816884
7-bromo-5-chloro-1-methyl-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 167735922
(1aR,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid
CID 142869317
4-amino-6-bromo-8-chloro-3,4-dihydrochromen-2-one
CID 20745358
1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79376609

Frequently Asked Questions

What is the IUPAC name of (1R,1aR,6aS)-3-bromo-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of (1R,1aR,6aS)-3-bromo-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 125453039) is (1R,1aR,6aS)-3-bromo-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for (1R,1aR,6aS)-3-bromo-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for (1R,1aR,6aS)-3-bromo-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is O=C(O)[C@@H]1[C@H]2Cc3c(Cl)cc(Br)cc3[C@H]21.
What is the InChIKey of (1R,1aR,6aS)-3-bromo-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The InChIKey is KOFWJORBHWOFFZ-FXBDTBDDSA-N. The full InChI is InChI=1S/C11H8BrClO2/c12-4-1-6-5(8(13)2-4)3-7-9(6)10(7)11(14)15/h1-2,7,9-10H,3H2,(H,14,15)/t7-,9+,10+/m0/s1.
What are the key properties of (1R,1aR,6aS)-3-bromo-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
(1R,1aR,6aS)-3-bromo-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 287.54 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aR,6aS)-3-bromo-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 125453039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).