3-(3-methoxy-4-nitrophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride

C11H13ClN4O4 — CID 110187665

IUPAC3-(3-methoxy-4-nitrophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride
SMILESCOc1cc(C2=NNC(=O)C[NH+]2C)ccc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C11H12N4O4.ClH/c1-14-6-10(16)12-13-11(14)7-3-4-8(15(17)18)9(5-7)19-2;/h3-5H,6H2,1-2H3,(H,12,16);1H
InChIKeyPMTRBBGHSRFKTC-UHFFFAOYSA-N
MW300.70 g/mol
LogP-4.09
Rot. Bonds3

About 3-(3-methoxy-4-nitrophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride

3-(3-methoxy-4-nitrophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride (PubChem CID 110187665) has the molecular formula C11H13ClN4O4 and a molecular weight of 300.70 g/mol. Its IUPAC name is 3-(3-methoxy-4-nitrophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride.

Molecular Properties

Compound Name3-(3-methoxy-4-nitrophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride
PubChem CID110187665
Molecular FormulaC11H13ClN4O4
Molecular Weight300.70 g/mol
Exact Mass300.06
IUPAC Name3-(3-methoxy-4-nitrophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride
SMILESCOc1cc(C2=NNC(=O)C[NH+]2C)ccc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C11H12N4O4.ClH/c1-14-6-10(16)12-13-11(14)7-3-4-8(15(17)18)9(5-7)19-2;/h3-5H,6H2,1-2H3,(H,12,16);1H
InChIKeyPMTRBBGHSRFKTC-UHFFFAOYSA-N
XLogP-4.09
TPSA98.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 5-4.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
CID 110187666
4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;hydrochloride
CID 57416165
2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole
CID 175603855
4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole
CID 154676900
6-tert-butyl-4-(3-methoxy-4-nitrophenyl)-2,3-dihydropyridine
CID 123767310
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
2-[2-(3-methoxy-4-nitrophenyl)-1H-imidazol-5-yl]acetic acid
CID 67095142
4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one
CID 115602215
[5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 104785218
4-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole
CID 154676943
(4S)-4-(4-methoxy-3-nitrophenyl)imidazolidin-2-one
CID 171252695
5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride
CID 177238657

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-nitrophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride?
The IUPAC name of 3-(3-methoxy-4-nitrophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride (CID 110187665) is 3-(3-methoxy-4-nitrophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride.
What is the SMILES notation for 3-(3-methoxy-4-nitrophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride?
The canonical SMILES for 3-(3-methoxy-4-nitrophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride is COc1cc(C2=NNC(=O)C[NH+]2C)ccc1[N+](=O)[O-].[Cl-].
What is the InChIKey of 3-(3-methoxy-4-nitrophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride?
The InChIKey is PMTRBBGHSRFKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4.ClH/c1-14-6-10(16)12-13-11(14)7-3-4-8(15(17)18)9(5-7)19-2;/h3-5H,6H2,1-2H3,(H,12,16);1H.
What are the key properties of 3-(3-methoxy-4-nitrophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride?
3-(3-methoxy-4-nitrophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride has a molecular weight of 300.70 g/mol, XLogP of -4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-nitrophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride is sourced from PubChem (CID 110187665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).