1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione

C14H7ClF2N2O2 — CID 80727787

IUPAC1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2cc(Cl)ccn2)c2cc(F)c(F)cc21
InChIInChI=1S/C14H7ClF2N2O2/c15-7-1-2-18-8(3-7)6-19-12-5-11(17)10(16)4-9(12)13(20)14(19)21/h1-5H,6H2
InChIKeyJYVWKBKXCKKQEA-UHFFFAOYSA-N
MW308.67 g/mol
LogP2.74
Rot. Bonds2

About 1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione

1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione (PubChem CID 80727787) has the molecular formula C14H7ClF2N2O2 and a molecular weight of 308.67 g/mol. Its IUPAC name is 1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione
PubChem CID80727787
Molecular FormulaC14H7ClF2N2O2
Molecular Weight308.67 g/mol
Exact Mass308.02
IUPAC Name1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2cc(Cl)ccn2)c2cc(F)c(F)cc21
InChIInChI=1S/C14H7ClF2N2O2/c15-7-1-2-18-8(3-7)6-19-12-5-11(17)10(16)4-9(12)13(20)14(19)21/h1-5H,6H2
InChIKeyJYVWKBKXCKKQEA-UHFFFAOYSA-N
XLogP2.74
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.67
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione?
The IUPAC name of 1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione (CID 80727787) is 1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione.
What is the SMILES notation for 1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione?
The canonical SMILES for 1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione is O=C1C(=O)N(Cc2cc(Cl)ccn2)c2cc(F)c(F)cc21.
What is the InChIKey of 1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione?
The InChIKey is JYVWKBKXCKKQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF2N2O2/c15-7-1-2-18-8(3-7)6-19-12-5-11(17)10(16)4-9(12)13(20)14(19)21/h1-5H,6H2.
What are the key properties of 1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione?
1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione has a molecular weight of 308.67 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione is sourced from PubChem (CID 80727787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).