trans-(1S,3S)-2,2-dichloro-3-(3,5-dibromophenyl)cyclopropane-1-carboxylic acid

C10H6Br2Cl2O2 — CID 122615585

IUPACtrans-(1S,3S)-2,2-dichloro-3-(3,5-dibromophenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2cc(Br)cc(Br)c2)C1(Cl)Cl
InChIInChI=1S/C10H6Br2Cl2O2/c11-5-1-4(2-6(12)3-5)7-8(9(15)16)10(7,13)14/h1-3,7-8H,(H,15,16)/t7-,8+/m1/s1
InChIKeyMSXTYYQFWFRESW-SFYZADRCSA-N
MW388.87 g/mol
LogP4.18
Rot. Bonds2

About trans-(1S,3S)-2,2-dichloro-3-(3,5-dibromophenyl)cyclopropane-1-carboxylic acid

trans-(1S,3S)-2,2-dichloro-3-(3,5-dibromophenyl)cyclopropane-1-carboxylic acid (PubChem CID 122615585) has the molecular formula C10H6Br2Cl2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is trans-(1S,3S)-2,2-dichloro-3-(3,5-dibromophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-2,2-dichloro-3-(3,5-dibromophenyl)cyclopropane-1-carboxylic acid
PubChem CID122615585
Molecular FormulaC10H6Br2Cl2O2
Molecular Weight388.87 g/mol
Exact Mass385.81
IUPAC Nametrans-(1S,3S)-2,2-dichloro-3-(3,5-dibromophenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2cc(Br)cc(Br)c2)C1(Cl)Cl
InChIInChI=1S/C10H6Br2Cl2O2/c11-5-1-4(2-6(12)3-5)7-8(9(15)16)10(7,13)14/h1-3,7-8H,(H,15,16)/t7-,8+/m1/s1
InChIKeyMSXTYYQFWFRESW-SFYZADRCSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-2,2-dichloro-3-(3,5-dibromophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-2,2-dichloro-3-(3,5-dibromophenyl)cyclopropane-1-carboxylic acid (CID 122615585) is trans-(1S,3S)-2,2-dichloro-3-(3,5-dibromophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-2,2-dichloro-3-(3,5-dibromophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-2,2-dichloro-3-(3,5-dibromophenyl)cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1[C@@H](c2cc(Br)cc(Br)c2)C1(Cl)Cl.
What is the InChIKey of trans-(1S,3S)-2,2-dichloro-3-(3,5-dibromophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is MSXTYYQFWFRESW-SFYZADRCSA-N. The full InChI is InChI=1S/C10H6Br2Cl2O2/c11-5-1-4(2-6(12)3-5)7-8(9(15)16)10(7,13)14/h1-3,7-8H,(H,15,16)/t7-,8+/m1/s1.
What are the key properties of trans-(1S,3S)-2,2-dichloro-3-(3,5-dibromophenyl)cyclopropane-1-carboxylic acid?
trans-(1S,3S)-2,2-dichloro-3-(3,5-dibromophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 388.87 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-2,2-dichloro-3-(3,5-dibromophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122615585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).