4-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one

C15H12Cl2N2O2 — CID 106994088

IUPAC4-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(Cc2ccc(Cl)nc2Cl)C1=O
InChIInChI=1S/C15H12Cl2N2O2/c1-9-15(20)19(11-4-2-3-5-12(11)21-9)8-10-6-7-13(16)18-14(10)17/h2-7,9H,8H2,1H3
InChIKeyYVIZQLSQJOCIOB-UHFFFAOYSA-N
MW323.18 g/mol
LogP3.70
Rot. Bonds2

About 4-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one

4-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 106994088) has the molecular formula C15H12Cl2N2O2 and a molecular weight of 323.18 g/mol. Its IUPAC name is 4-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID106994088
Molecular FormulaC15H12Cl2N2O2
Molecular Weight323.18 g/mol
Exact Mass322.03
IUPAC Name4-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(Cc2ccc(Cl)nc2Cl)C1=O
InChIInChI=1S/C15H12Cl2N2O2/c1-9-15(20)19(11-4-2-3-5-12(11)21-9)8-10-6-7-13(16)18-14(10)17/h2-7,9H,8H2,1H3
InChIKeyYVIZQLSQJOCIOB-UHFFFAOYSA-N
XLogP3.70
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(6-chloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 43332422
4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411104
(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431675
4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one
CID 63657858
6-chloro-2-methyl-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 23411083
4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one
CID 43348370
(2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 95056407
(2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one
CID 1431707
2-methyl-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 61387963
2-methyl-4-pentyl-1,4-benzoxazin-3-one
CID 117007341
4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one
CID 53101118
N,N-dimethyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051578

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one (CID 106994088) is 4-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccccc2N(Cc2ccc(Cl)nc2Cl)C1=O.
What is the InChIKey of 4-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is YVIZQLSQJOCIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O2/c1-9-15(20)19(11-4-2-3-5-12(11)21-9)8-10-6-7-13(16)18-14(10)17/h2-7,9H,8H2,1H3.
What are the key properties of 4-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
4-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 323.18 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 106994088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).