3-[(5-amino-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one

C14H11ClN4O — CID 43589262

IUPAC3-[(5-amino-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one
SMILESNc1ccc(Cl)c(Cn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C14H11ClN4O/c15-12-6-5-10(16)7-9(12)8-19-14(20)11-3-1-2-4-13(11)17-18-19/h1-7H,8,16H2
InChIKeyXCRRXGCGFBCVJL-UHFFFAOYSA-N
MW286.72 g/mol
LogP2.08
Rot. Bonds2

About 3-[(5-amino-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one

3-[(5-amino-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one (PubChem CID 43589262) has the molecular formula C14H11ClN4O and a molecular weight of 286.72 g/mol. Its IUPAC name is 3-[(5-amino-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(5-amino-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one
PubChem CID43589262
Molecular FormulaC14H11ClN4O
Molecular Weight286.72 g/mol
Exact Mass286.06
IUPAC Name3-[(5-amino-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one
SMILESNc1ccc(Cl)c(Cn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C14H11ClN4O/c15-12-6-5-10(16)7-9(12)8-19-14(20)11-3-1-2-4-13(11)17-18-19/h1-7H,8,16H2
InChIKeyXCRRXGCGFBCVJL-UHFFFAOYSA-N
XLogP2.08
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 48923577
3-[(2-amino-4-pyridinyl)methyl]-1,2,3-benzotriazin-4-one
CID 62466522
3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one
CID 80664135
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
CID 63889226
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 2988728
3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid
CID 63073904
3-(1,2-oxazol-5-ylmethyl)-1,2,3-benzotriazin-4-one
CID 56810205
3-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 4850740
3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one
CID 66223426
3-[(2,3-dichlorophenoxy)methyl]-1,2,3-benzotriazin-4-one
CID 2087484

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(5-amino-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one (CID 43589262) is 3-[(5-amino-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(5-amino-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(5-amino-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one is Nc1ccc(Cl)c(Cn2nnc3ccccc3c2=O)c1.
What is the InChIKey of 3-[(5-amino-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is XCRRXGCGFBCVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O/c15-12-6-5-10(16)7-9(12)8-19-14(20)11-3-1-2-4-13(11)17-18-19/h1-7H,8,16H2.
What are the key properties of 3-[(5-amino-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one?
3-[(5-amino-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 286.72 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 43589262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).