7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one

C14H10Br2ClNOS — CID 80538873

IUPAC7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(C(Cl)c3cc(Br)c(Br)s3)cc21
InChIInChI=1S/C14H10Br2ClNOS/c15-10-6-11(20-13(10)16)12(17)8-2-1-7-3-4-18-14(19)9(7)5-8/h1-2,5-6,12H,3-4H2,(H,18,19)
InChIKeyOBZMUJKYHNNTGR-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.89
Rot. Bonds2

About 7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one

7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 80538873) has the molecular formula C14H10Br2ClNOS and a molecular weight of 435.57 g/mol. Its IUPAC name is 7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID80538873
Molecular FormulaC14H10Br2ClNOS
Molecular Weight435.57 g/mol
Exact Mass432.85
IUPAC Name7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(C(Cl)c3cc(Br)c(Br)s3)cc21
InChIInChI=1S/C14H10Br2ClNOS/c15-10-6-11(20-13(10)16)12(17)8-2-1-7-3-4-18-14(19)9(7)5-8/h1-2,5-6,12H,3-4H2,(H,18,19)
InChIKeyOBZMUJKYHNNTGR-UHFFFAOYSA-N
XLogP4.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 80538873) is 7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(C(Cl)c3cc(Br)c(Br)s3)cc21.
What is the InChIKey of 7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is OBZMUJKYHNNTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2ClNOS/c15-10-6-11(20-13(10)16)12(17)8-2-1-7-3-4-18-14(19)9(7)5-8/h1-2,5-6,12H,3-4H2,(H,18,19).
What are the key properties of 7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 435.57 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 80538873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).