N-(3-methyl-4-nitrobenzotriazol-5-yl)acetamide

C9H9N5O3 — CID 130407491

IUPACN-(3-methyl-4-nitrobenzotriazol-5-yl)acetamide
SMILESCC(=O)Nc1ccc2nnn(C)c2c1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O3/c1-5(15)10-6-3-4-7-8(9(6)14(16)17)13(2)12-11-7/h3-4H,1-2H3,(H,10,15)
InChIKeyJVCMYZAWJVSVPR-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.83
Rot. Bonds2

About N-(3-methyl-4-nitrobenzotriazol-5-yl)acetamide

N-(3-methyl-4-nitrobenzotriazol-5-yl)acetamide (PubChem CID 130407491) has the molecular formula C9H9N5O3 and a molecular weight of 235.20 g/mol. Its IUPAC name is N-(3-methyl-4-nitrobenzotriazol-5-yl)acetamide.

Molecular Properties

Compound NameN-(3-methyl-4-nitrobenzotriazol-5-yl)acetamide
PubChem CID130407491
Molecular FormulaC9H9N5O3
Molecular Weight235.20 g/mol
Exact Mass235.07
IUPAC NameN-(3-methyl-4-nitrobenzotriazol-5-yl)acetamide
SMILESCC(=O)Nc1ccc2nnn(C)c2c1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O3/c1-5(15)10-6-3-4-7-8(9(6)14(16)17)13(2)12-11-7/h3-4H,1-2H3,(H,10,15)
InChIKeyJVCMYZAWJVSVPR-UHFFFAOYSA-N
XLogP0.83
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(2-methyl-7-nitro-1,3-benzothiazol-6-yl)acetamide
CID 101073294
3-acetamido-2-nitrobenzamide
CID 142159478
N-(2-methyl-4-nitro-1,3-benzothiazol-5-yl)acetamide
CID 90285179
N-[4-fluoro-2-nitro-3-(trifluoromethyl)phenyl]acetamide
CID 10445595
3-acetamido-2-nitrobenzoate
CID 7154741
N-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide
CID 25140754
N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide
CID 5485377
N-[6-nitro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide
CID 165113925
N-(2,3-dimethyl-4-nitrophenyl)acetamide
CID 2931975
N-(2,2-dimethyl-8-nitrochromen-7-yl)acetamide
CID 139663029
3-(4-acetamido-3-nitrophenyl)prop-2-enamide
CID 169482609
N-[4-[(carbamoylhydrazinylidene)methyl]-2-nitrophenyl]acetamide
CID 168533920

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-nitrobenzotriazol-5-yl)acetamide?
The IUPAC name of N-(3-methyl-4-nitrobenzotriazol-5-yl)acetamide (CID 130407491) is N-(3-methyl-4-nitrobenzotriazol-5-yl)acetamide.
What is the SMILES notation for N-(3-methyl-4-nitrobenzotriazol-5-yl)acetamide?
The canonical SMILES for N-(3-methyl-4-nitrobenzotriazol-5-yl)acetamide is CC(=O)Nc1ccc2nnn(C)c2c1[N+](=O)[O-].
What is the InChIKey of N-(3-methyl-4-nitrobenzotriazol-5-yl)acetamide?
The InChIKey is JVCMYZAWJVSVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3/c1-5(15)10-6-3-4-7-8(9(6)14(16)17)13(2)12-11-7/h3-4H,1-2H3,(H,10,15).
What are the key properties of N-(3-methyl-4-nitrobenzotriazol-5-yl)acetamide?
N-(3-methyl-4-nitrobenzotriazol-5-yl)acetamide has a molecular weight of 235.20 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-nitrobenzotriazol-5-yl)acetamide is sourced from PubChem (CID 130407491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).