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

C14H12ClN3O2 — CID 103075745

IUPAC6-[[(4-chloro-3-pyridinyl)amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CNc3cnccc3Cl)cc2N1
InChIInChI=1S/C14H12ClN3O2/c15-10-3-4-16-7-12(10)17-6-9-1-2-13-11(5-9)18-14(19)8-20-13/h1-5,7,17H,6,8H2,(H,18,19)
InChIKeyTUKWTKIYAHYMOD-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.68
Rot. Bonds3

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

6-[[(4-chloro-3-pyridinyl)amino]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 103075745) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 6-[[(4-chloro-3-pyridinyl)amino]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[(4-chloro-3-pyridinyl)amino]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID103075745
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name6-[[(4-chloro-3-pyridinyl)amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CNc3cnccc3Cl)cc2N1
InChIInChI=1S/C14H12ClN3O2/c15-10-3-4-16-7-12(10)17-6-9-1-2-13-11(5-9)18-14(19)8-20-13/h1-5,7,17H,6,8H2,(H,18,19)
InChIKeyTUKWTKIYAHYMOD-UHFFFAOYSA-N
XLogP2.68
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2,4-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075268
6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075331
6-[(2,6-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075638
6-[(3,5-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075278
6-[(2-fluoroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075300
6-[(2-aminoanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 115124473
6-[(2-chloro-6-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075654
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2-pyridin-4-ylacetamide
CID 59802771
6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 28651604
4-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyridine-3-carboxamide
CID 59802783
6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075706
6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075376

Frequently Asked Questions

What is the IUPAC name of 6-[[(4-chloro-3-pyridinyl)amino]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[(4-chloro-3-pyridinyl)amino]methyl]-4H-1,4-benzoxazin-3-one (CID 103075745) is 6-[[(4-chloro-3-pyridinyl)amino]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[(4-chloro-3-pyridinyl)amino]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[(4-chloro-3-pyridinyl)amino]methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CNc3cnccc3Cl)cc2N1.
What is the InChIKey of 6-[[(4-chloro-3-pyridinyl)amino]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is TUKWTKIYAHYMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c15-10-3-4-16-7-12(10)17-6-9-1-2-13-11(5-9)18-14(19)8-20-13/h1-5,7,17H,6,8H2,(H,18,19).
What are the key properties of 6-[[(4-chloro-3-pyridinyl)amino]methyl]-4H-1,4-benzoxazin-3-one?
6-[[(4-chloro-3-pyridinyl)amino]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 289.72 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4-chloro-3-pyridinyl)amino]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103075745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).