6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one

C18H9Cl4N3O2 — CID 66854458

IUPAC6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(Cl)c(Cl)n3-c3ncccc3Cl)nc12
InChIInChI=1S/C18H9Cl4N3O2/c1-8-5-9(19)6-10-14(8)24-17(27-18(10)26)13-7-12(21)15(22)25(13)16-11(20)3-2-4-23-16/h2-7H,1H3
InChIKeyLUYPMQJPPDQDJD-UHFFFAOYSA-N
MW441.10 g/mol
LogP5.96
Rot. Bonds2

About 6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one

6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one (PubChem CID 66854458) has the molecular formula C18H9Cl4N3O2 and a molecular weight of 441.10 g/mol. Its IUPAC name is 6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one
PubChem CID66854458
Molecular FormulaC18H9Cl4N3O2
Molecular Weight441.10 g/mol
Exact Mass438.94
IUPAC Name6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(Cl)c(Cl)n3-c3ncccc3Cl)nc12
InChIInChI=1S/C18H9Cl4N3O2/c1-8-5-9(19)6-10-14(8)24-17(27-18(10)26)13-7-12(21)15(22)25(13)16-11(20)3-2-4-23-16/h2-7H,1H3
InChIKeyLUYPMQJPPDQDJD-UHFFFAOYSA-N
XLogP5.96
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.10
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one (CID 66854458) is 6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one is Cc1cc(Cl)cc2c(=O)oc(-c3cc(Cl)c(Cl)n3-c3ncccc3Cl)nc12.
What is the InChIKey of 6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one?
The InChIKey is LUYPMQJPPDQDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl4N3O2/c1-8-5-9(19)6-10-14(8)24-17(27-18(10)26)13-7-12(21)15(22)25(13)16-11(20)3-2-4-23-16/h2-7H,1H3.
What are the key properties of 6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one?
6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one has a molecular weight of 441.10 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 66854458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).