2-(6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid

C13H10ClF2NO3 — CID 163371901

IUPAC2-(6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid
SMILESO=C(O)CN1CC2(CC2F)c2c(ccc(Cl)c2F)C1=O
InChIInChI=1S/C13H10ClF2NO3/c14-7-2-1-6-10(11(7)16)13(3-8(13)15)5-17(12(6)20)4-9(18)19/h1-2,8H,3-5H2,(H,18,19)
InChIKeyDMOPSNQWCPKPOT-UHFFFAOYSA-N
MW301.68 g/mol
LogP2.00
Rot. Bonds2

About 2-(6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid

2-(6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid (PubChem CID 163371901) has the molecular formula C13H10ClF2NO3 and a molecular weight of 301.68 g/mol. Its IUPAC name is 2-(6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid.

Molecular Properties

Compound Name2-(6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid
PubChem CID163371901
Molecular FormulaC13H10ClF2NO3
Molecular Weight301.68 g/mol
Exact Mass301.03
IUPAC Name2-(6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid
SMILESO=C(O)CN1CC2(CC2F)c2c(ccc(Cl)c2F)C1=O
InChIInChI=1S/C13H10ClF2NO3/c14-7-2-1-6-10(11(7)16)13(3-8(13)15)5-17(12(6)20)4-9(18)19/h1-2,8H,3-5H2,(H,18,19)
InChIKeyDMOPSNQWCPKPOT-UHFFFAOYSA-N
XLogP2.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.68
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid?
The IUPAC name of 2-(6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid (CID 163371901) is 2-(6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid.
What is the SMILES notation for 2-(6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid?
The canonical SMILES for 2-(6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid is O=C(O)CN1CC2(CC2F)c2c(ccc(Cl)c2F)C1=O.
What is the InChIKey of 2-(6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid?
The InChIKey is DMOPSNQWCPKPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2NO3/c14-7-2-1-6-10(11(7)16)13(3-8(13)15)5-17(12(6)20)4-9(18)19/h1-2,8H,3-5H2,(H,18,19).
What are the key properties of 2-(6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid?
2-(6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid has a molecular weight of 301.68 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid is sourced from PubChem (CID 163371901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).