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

C15H13ClN2O2 — CID 43332422

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(Cc2ccc(Cl)nc2)C1=O
InChIInChI=1S/C15H13ClN2O2/c1-10-15(19)18(9-11-6-7-14(16)17-8-11)12-4-2-3-5-13(12)20-10/h2-8,10H,9H2,1H3
InChIKeyGAKBAAYSTRDHRN-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.05
Rot. Bonds2

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

4-[(6-chloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 43332422) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID43332422
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(Cc2ccc(Cl)nc2)C1=O
InChIInChI=1S/C15H13ClN2O2/c1-10-15(19)18(9-11-6-7-14(16)17-8-11)12-4-2-3-5-13(12)20-10/h2-8,10H,9H2,1H3
InChIKeyGAKBAAYSTRDHRN-UHFFFAOYSA-N
XLogP3.05
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.05
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-[(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-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 106994088
(2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one
CID 1431707
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018
4-[(2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]pyridine-2-carbonitrile
CID 63885393
4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one
CID 43348370
4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 79698444
4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23411148
2-methyl-4-pentyl-1,4-benzoxazin-3-one
CID 117007341
2-methyl-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 61387963
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one (CID 43332422) is 4-[(6-chloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccccc2N(Cc2ccc(Cl)nc2)C1=O.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is GAKBAAYSTRDHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c1-10-15(19)18(9-11-6-7-14(16)17-8-11)12-4-2-3-5-13(12)20-10/h2-8,10H,9H2,1H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
4-[(6-chloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 288.73 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 43332422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).