methyl 3-azido-2-methyl-5-nitrobenzoate

C9H8N4O4 — CID 150071951

IUPACmethyl 3-azido-2-methyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(N=[N+]=[N-])c1C
InChIInChI=1S/C9H8N4O4/c1-5-7(9(14)17-2)3-6(13(15)16)4-8(5)11-12-10/h3-4H,1-2H3
InChIKeyDPLXBPIQVOTBNG-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.63
Rot. Bonds3

About methyl 3-azido-2-methyl-5-nitrobenzoate

methyl 3-azido-2-methyl-5-nitrobenzoate (PubChem CID 150071951) has the molecular formula C9H8N4O4 and a molecular weight of 236.19 g/mol. Its IUPAC name is methyl 3-azido-2-methyl-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-azido-2-methyl-5-nitrobenzoate
PubChem CID150071951
Molecular FormulaC9H8N4O4
Molecular Weight236.19 g/mol
Exact Mass236.05
IUPAC Namemethyl 3-azido-2-methyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(N=[N+]=[N-])c1C
InChIInChI=1S/C9H8N4O4/c1-5-7(9(14)17-2)3-6(13(15)16)4-8(5)11-12-10/h3-4H,1-2H3
InChIKeyDPLXBPIQVOTBNG-UHFFFAOYSA-N
XLogP2.63
TPSA118.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl 3-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate
CID 170827028
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate
CID 169462624
methyl 3-(3-chloro-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate
CID 171863040
methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170826983
methyl 5-(3-azido-1,2-dihydroxypropyl)-2-methyl-3-nitrobenzoate
CID 170827027
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110
methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
CID 171023080
methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate
CID 66890297
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
3-azido-4-methyl-5-nitrobenzoic acid
CID 169326362

Frequently Asked Questions

What is the IUPAC name of methyl 3-azido-2-methyl-5-nitrobenzoate?
The IUPAC name of methyl 3-azido-2-methyl-5-nitrobenzoate (CID 150071951) is methyl 3-azido-2-methyl-5-nitrobenzoate.
What is the SMILES notation for methyl 3-azido-2-methyl-5-nitrobenzoate?
The canonical SMILES for methyl 3-azido-2-methyl-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])cc(N=[N+]=[N-])c1C.
What is the InChIKey of methyl 3-azido-2-methyl-5-nitrobenzoate?
The InChIKey is DPLXBPIQVOTBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4/c1-5-7(9(14)17-2)3-6(13(15)16)4-8(5)11-12-10/h3-4H,1-2H3.
What are the key properties of methyl 3-azido-2-methyl-5-nitrobenzoate?
methyl 3-azido-2-methyl-5-nitrobenzoate has a molecular weight of 236.19 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-azido-2-methyl-5-nitrobenzoate is sourced from PubChem (CID 150071951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).