(1R,4S,5R)-5-(4-bromophenyl)-1,2,4,7,7-pentachloro-3-methoxybicyclo[2.2.1]hept-2-ene

C14H10BrCl5O — CID 11744524

IUPAC(1R,4S,5R)-5-(4-bromophenyl)-1,2,4,7,7-pentachloro-3-methoxybicyclo[2.2.1]hept-2-ene
SMILESCOC1=C(Cl)[C@]2(Cl)C[C@H](c3ccc(Br)cc3)[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C14H10BrCl5O/c1-21-11-10(16)12(17)6-9(13(11,18)14(12,19)20)7-2-4-8(15)5-3-7/h2-5,9H,6H2,1H3/t9-,12-,13+/m1/s1
InChIKeyLIXIMXVQRNAGBV-WQAKAFBOSA-N
MW451.40 g/mol
LogP6.18
Rot. Bonds2

About (1R,4S,5R)-5-(4-bromophenyl)-1,2,4,7,7-pentachloro-3-methoxybicyclo[2.2.1]hept-2-ene

(1R,4S,5R)-5-(4-bromophenyl)-1,2,4,7,7-pentachloro-3-methoxybicyclo[2.2.1]hept-2-ene (PubChem CID 11744524) has the molecular formula C14H10BrCl5O and a molecular weight of 451.40 g/mol. Its IUPAC name is (1R,4S,5R)-5-(4-bromophenyl)-1,2,4,7,7-pentachloro-3-methoxybicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4S,5R)-5-(4-bromophenyl)-1,2,4,7,7-pentachloro-3-methoxybicyclo[2.2.1]hept-2-ene
PubChem CID11744524
Molecular FormulaC14H10BrCl5O
Molecular Weight451.40 g/mol
Exact Mass447.84
IUPAC Name(1R,4S,5R)-5-(4-bromophenyl)-1,2,4,7,7-pentachloro-3-methoxybicyclo[2.2.1]hept-2-ene
SMILESCOC1=C(Cl)[C@]2(Cl)C[C@H](c3ccc(Br)cc3)[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C14H10BrCl5O/c1-21-11-10(16)12(17)6-9(13(11,18)14(12,19)20)7-2-4-8(15)5-3-7/h2-5,9H,6H2,1H3/t9-,12-,13+/m1/s1
InChIKeyLIXIMXVQRNAGBV-WQAKAFBOSA-N
XLogP6.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 56.18
H-Bond Donors ≤ 50
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 (1R,4S,5R)-5-(4-bromophenyl)-1,2,4,7,7-pentachloro-3-methoxybicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R,4S,5R)-5-(4-bromophenyl)-1,2,4,7,7-pentachloro-3-methoxybicyclo[2.2.1]hept-2-ene (CID 11744524) is (1R,4S,5R)-5-(4-bromophenyl)-1,2,4,7,7-pentachloro-3-methoxybicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R,4S,5R)-5-(4-bromophenyl)-1,2,4,7,7-pentachloro-3-methoxybicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R,4S,5R)-5-(4-bromophenyl)-1,2,4,7,7-pentachloro-3-methoxybicyclo[2.2.1]hept-2-ene is COC1=C(Cl)[C@]2(Cl)C[C@H](c3ccc(Br)cc3)[C@@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1R,4S,5R)-5-(4-bromophenyl)-1,2,4,7,7-pentachloro-3-methoxybicyclo[2.2.1]hept-2-ene?
The InChIKey is LIXIMXVQRNAGBV-WQAKAFBOSA-N. The full InChI is InChI=1S/C14H10BrCl5O/c1-21-11-10(16)12(17)6-9(13(11,18)14(12,19)20)7-2-4-8(15)5-3-7/h2-5,9H,6H2,1H3/t9-,12-,13+/m1/s1.
What are the key properties of (1R,4S,5R)-5-(4-bromophenyl)-1,2,4,7,7-pentachloro-3-methoxybicyclo[2.2.1]hept-2-ene?
(1R,4S,5R)-5-(4-bromophenyl)-1,2,4,7,7-pentachloro-3-methoxybicyclo[2.2.1]hept-2-ene has a molecular weight of 451.40 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-5-(4-bromophenyl)-1,2,4,7,7-pentachloro-3-methoxybicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 11744524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).