7-chloro-3H-1,2,3-benzotriazin-4-one

C7H4ClN3O — CID 135429805

IUPAC7-chloro-3H-1,2,3-benzotriazin-4-one
SMILESO=c1[nH]nnc2cc(Cl)ccc12
InChIInChI=1S/C7H4ClN3O/c8-4-1-2-5-6(3-4)9-11-10-7(5)12/h1-3H,(H,9,10,12)
InChIKeyHGUMEYYQEBMJOW-UHFFFAOYSA-N
MW181.58 g/mol
LogP0.97
Rot. Bonds

About 7-chloro-3H-1,2,3-benzotriazin-4-one

7-chloro-3H-1,2,3-benzotriazin-4-one (PubChem CID 135429805) has the molecular formula C7H4ClN3O and a molecular weight of 181.58 g/mol. Its IUPAC name is 7-chloro-3H-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name7-chloro-3H-1,2,3-benzotriazin-4-one
PubChem CID135429805
Molecular FormulaC7H4ClN3O
Molecular Weight181.58 g/mol
Exact Mass181.00
IUPAC Name7-chloro-3H-1,2,3-benzotriazin-4-one
SMILESO=c1[nH]nnc2cc(Cl)ccc12
InChIInChI=1S/C7H4ClN3O/c8-4-1-2-5-6(3-4)9-11-10-7(5)12/h1-3H,(H,9,10,12)
InChIKeyHGUMEYYQEBMJOW-UHFFFAOYSA-N
XLogP0.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.58
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3H-1,2,3-benzotriazin-4-one?
The IUPAC name of 7-chloro-3H-1,2,3-benzotriazin-4-one (CID 135429805) is 7-chloro-3H-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 7-chloro-3H-1,2,3-benzotriazin-4-one?
The canonical SMILES for 7-chloro-3H-1,2,3-benzotriazin-4-one is O=c1[nH]nnc2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-3H-1,2,3-benzotriazin-4-one?
The InChIKey is HGUMEYYQEBMJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O/c8-4-1-2-5-6(3-4)9-11-10-7(5)12/h1-3H,(H,9,10,12).
What are the key properties of 7-chloro-3H-1,2,3-benzotriazin-4-one?
7-chloro-3H-1,2,3-benzotriazin-4-one has a molecular weight of 181.58 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3H-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 135429805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).