7-chloro-5-fluoro-1-methyl-4-nitrobenzotriazole

C7H4ClFN4O2 — CID 54454224

IUPAC7-chloro-5-fluoro-1-methyl-4-nitrobenzotriazole
SMILESCn1nnc2c([N+](=O)[O-])c(F)cc(Cl)c21
InChIInChI=1S/C7H4ClFN4O2/c1-12-6-3(8)2-4(9)7(13(14)15)5(6)10-11-12/h2H,1H3
InChIKeyWXAXUMGPAMZUEU-UHFFFAOYSA-N
MW230.59 g/mol
LogP1.67
Rot. Bonds1

About 7-chloro-5-fluoro-1-methyl-4-nitrobenzotriazole

7-chloro-5-fluoro-1-methyl-4-nitrobenzotriazole (PubChem CID 54454224) has the molecular formula C7H4ClFN4O2 and a molecular weight of 230.59 g/mol. Its IUPAC name is 7-chloro-5-fluoro-1-methyl-4-nitrobenzotriazole.

Molecular Properties

Compound Name7-chloro-5-fluoro-1-methyl-4-nitrobenzotriazole
PubChem CID54454224
Molecular FormulaC7H4ClFN4O2
Molecular Weight230.59 g/mol
Exact Mass230.00
IUPAC Name7-chloro-5-fluoro-1-methyl-4-nitrobenzotriazole
SMILESCn1nnc2c([N+](=O)[O-])c(F)cc(Cl)c21
InChIInChI=1S/C7H4ClFN4O2/c1-12-6-3(8)2-4(9)7(13(14)15)5(6)10-11-12/h2H,1H3
InChIKeyWXAXUMGPAMZUEU-UHFFFAOYSA-N
XLogP1.67
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.59
LogP ≤ 51.67
H-Bond Donors ≤ 50
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

2,4-dichloro-1,5-difluoro-3-nitrobenzene
CID 10911296
1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone
CID 171007567
3,4,6-trifluoro-2-methyl-5-nitroindazole
CID 21407819
3-chloro-5-fluoro-4-nitropyridine
CID 131211572
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
4,6-difluoro-3-methyl-7-nitro-2H-indazole
CID 44614251
3-chloro-6-fluoro-2-nitroaniline
CID 123133688
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
(2,6-dichloro-4-fluoro-3-nitrophenyl) methyl carbonate
CID 10684426
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene
CID 175351754

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-fluoro-1-methyl-4-nitrobenzotriazole?
The IUPAC name of 7-chloro-5-fluoro-1-methyl-4-nitrobenzotriazole (CID 54454224) is 7-chloro-5-fluoro-1-methyl-4-nitrobenzotriazole.
What is the SMILES notation for 7-chloro-5-fluoro-1-methyl-4-nitrobenzotriazole?
The canonical SMILES for 7-chloro-5-fluoro-1-methyl-4-nitrobenzotriazole is Cn1nnc2c([N+](=O)[O-])c(F)cc(Cl)c21.
What is the InChIKey of 7-chloro-5-fluoro-1-methyl-4-nitrobenzotriazole?
The InChIKey is WXAXUMGPAMZUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClFN4O2/c1-12-6-3(8)2-4(9)7(13(14)15)5(6)10-11-12/h2H,1H3.
What are the key properties of 7-chloro-5-fluoro-1-methyl-4-nitrobenzotriazole?
7-chloro-5-fluoro-1-methyl-4-nitrobenzotriazole has a molecular weight of 230.59 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-fluoro-1-methyl-4-nitrobenzotriazole is sourced from PubChem (CID 54454224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).