3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-1,2,3-benzotriazin-4-one

C14H11N5O4 — CID 4793705

IUPAC3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-1,2,3-benzotriazin-4-one
SMILESCc1ccc(OCn2nnc3ccccc3c2=O)c([N+](=O)[O-])n1
InChIInChI=1S/C14H11N5O4/c1-9-6-7-12(13(15-9)19(21)22)23-8-18-14(20)10-4-2-3-5-11(10)16-17-18/h2-7H,8H2,1H3
InChIKeyHZQVNRPDEUOKFM-UHFFFAOYSA-N
MW313.27 g/mol
LogP1.44
Rot. Bonds4

About 3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-1,2,3-benzotriazin-4-one

3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-1,2,3-benzotriazin-4-one (PubChem CID 4793705) has the molecular formula C14H11N5O4 and a molecular weight of 313.27 g/mol. Its IUPAC name is 3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-1,2,3-benzotriazin-4-one
PubChem CID4793705
Molecular FormulaC14H11N5O4
Molecular Weight313.27 g/mol
Exact Mass313.08
IUPAC Name3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-1,2,3-benzotriazin-4-one
SMILESCc1ccc(OCn2nnc3ccccc3c2=O)c([N+](=O)[O-])n1
InChIInChI=1S/C14H11N5O4/c1-9-6-7-12(13(15-9)19(21)22)23-8-18-14(20)10-4-2-3-5-11(10)16-17-18/h2-7H,8H2,1H3
InChIKeyHZQVNRPDEUOKFM-UHFFFAOYSA-N
XLogP1.44
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]-1,2,3-benzotriazin-4-one
CID 17452608
3-(phenoxymethyl)-1,2,3-benzotriazin-4-one
CID 5300896
3-[(2,3-dichlorophenoxy)methyl]-1,2,3-benzotriazin-4-one
CID 2087484
6-methyl-3-[(4-methylphenyl)methoxy]-2-nitropyridine
CID 2800220
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile
CID 135404680
3-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,3-benzotriazin-4-one
CID 2116108
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 6186016
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 3662237
3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one
CID 80664135

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-1,2,3-benzotriazin-4-one (CID 4793705) is 3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-1,2,3-benzotriazin-4-one is Cc1ccc(OCn2nnc3ccccc3c2=O)c([N+](=O)[O-])n1.
What is the InChIKey of 3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is HZQVNRPDEUOKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4/c1-9-6-7-12(13(15-9)19(21)22)23-8-18-14(20)10-4-2-3-5-11(10)16-17-18/h2-7H,8H2,1H3.
What are the key properties of 3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-1,2,3-benzotriazin-4-one?
3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 313.27 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 4793705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).