2-azido-1-(4-methyl-3-nitrophenyl)ethanone

C9H8N4O3 — CID 98883094

IUPAC2-azido-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)CN=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N4O3/c1-6-2-3-7(4-8(6)13(15)16)9(14)5-11-12-10/h2-4H,5H2,1H3
InChIKeyYKSBJNPSNLQYKJ-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.40
Rot. Bonds4

About 2-azido-1-(4-methyl-3-nitrophenyl)ethanone

2-azido-1-(4-methyl-3-nitrophenyl)ethanone (PubChem CID 98883094) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is 2-azido-1-(4-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-azido-1-(4-methyl-3-nitrophenyl)ethanone
PubChem CID98883094
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Name2-azido-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)CN=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N4O3/c1-6-2-3-7(4-8(6)13(15)16)9(14)5-11-12-10/h2-4H,5H2,1H3
InChIKeyYKSBJNPSNLQYKJ-UHFFFAOYSA-N
XLogP2.40
TPSA108.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-azido-1-(4-methyl-3-nitrophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
1-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
ethane;4-methyl-3-nitrobenzamide
CID 143806264
2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 3110598
4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene
CID 170485717
(2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone
CID 886134
N-(2,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 711333
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092

Frequently Asked Questions

What is the IUPAC name of 2-azido-1-(4-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 2-azido-1-(4-methyl-3-nitrophenyl)ethanone (CID 98883094) is 2-azido-1-(4-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-azido-1-(4-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 2-azido-1-(4-methyl-3-nitrophenyl)ethanone is Cc1ccc(C(=O)CN=[N+]=[N-])cc1[N+](=O)[O-].
What is the InChIKey of 2-azido-1-(4-methyl-3-nitrophenyl)ethanone?
The InChIKey is YKSBJNPSNLQYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3/c1-6-2-3-7(4-8(6)13(15)16)9(14)5-11-12-10/h2-4H,5H2,1H3.
What are the key properties of 2-azido-1-(4-methyl-3-nitrophenyl)ethanone?
2-azido-1-(4-methyl-3-nitrophenyl)ethanone has a molecular weight of 220.19 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-(4-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 98883094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).