6-chloro-3-(chloromethyl)-1,2,3-benzotriazin-4-one

C8H5Cl2N3O — CID 606627

IUPAC6-chloro-3-(chloromethyl)-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(Cl)ccc2nnn1CCl
InChIInChI=1S/C8H5Cl2N3O/c9-4-13-8(14)6-3-5(10)1-2-7(6)11-12-13/h1-3H,4H2
InChIKeyOTMUZNJXZFQYDY-UHFFFAOYSA-N
MW230.05 g/mol
LogP1.64
Rot. Bonds1

About 6-chloro-3-(chloromethyl)-1,2,3-benzotriazin-4-one

6-chloro-3-(chloromethyl)-1,2,3-benzotriazin-4-one (PubChem CID 606627) has the molecular formula C8H5Cl2N3O and a molecular weight of 230.05 g/mol. Its IUPAC name is 6-chloro-3-(chloromethyl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name6-chloro-3-(chloromethyl)-1,2,3-benzotriazin-4-one
PubChem CID606627
Molecular FormulaC8H5Cl2N3O
Molecular Weight230.05 g/mol
Exact Mass228.98
IUPAC Name6-chloro-3-(chloromethyl)-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(Cl)ccc2nnn1CCl
InChIInChI=1S/C8H5Cl2N3O/c9-4-13-8(14)6-3-5(10)1-2-7(6)11-12-13/h1-3H,4H2
InChIKeyOTMUZNJXZFQYDY-UHFFFAOYSA-N
XLogP1.64
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.05
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
CID 147196887
2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 121349573
2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 121349692
2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 146148147
7-chloro-3-(cyclopropylmethyl)-1,2,3-benzotriazin-4-one
CID 167767911
6-chloro-3-[2-hydroxy-3-(oxan-4-yloxy)propyl]-1,2,3-benzotriazin-4-one
CID 167861463
3-benzyl-6-bromo-1,2,3-benzotriazin-4-one
CID 71379200
2,6-dichloro-4-oxoquinazoline-3-carboxylic acid
CID 117264136
3-[2-(4-chlorophenyl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714491
2,6-dichloro-3-ethylquinazolin-4-one
CID 114692904
3-amino-7-chloro-1,2,3-benzotriazin-4-one
CID 171985660
6-chloro-2-ethylsulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 112776292

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(chloromethyl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 6-chloro-3-(chloromethyl)-1,2,3-benzotriazin-4-one (CID 606627) is 6-chloro-3-(chloromethyl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 6-chloro-3-(chloromethyl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 6-chloro-3-(chloromethyl)-1,2,3-benzotriazin-4-one is O=c1c2cc(Cl)ccc2nnn1CCl.
What is the InChIKey of 6-chloro-3-(chloromethyl)-1,2,3-benzotriazin-4-one?
The InChIKey is OTMUZNJXZFQYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2N3O/c9-4-13-8(14)6-3-5(10)1-2-7(6)11-12-13/h1-3H,4H2.
What are the key properties of 6-chloro-3-(chloromethyl)-1,2,3-benzotriazin-4-one?
6-chloro-3-(chloromethyl)-1,2,3-benzotriazin-4-one has a molecular weight of 230.05 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(chloromethyl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 606627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).