3-azido-4-methyl-5-nitrobenzoic acid

C8H6N4O4 — CID 169326362

IUPAC3-azido-4-methyl-5-nitrobenzoic acid
SMILESCc1c(N=[N+]=[N-])cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N4O4/c1-4-6(10-11-9)2-5(8(13)14)3-7(4)12(15)16/h2-3H,1H3,(H,13,14)
InChIKeyDJGHQSZESUPXSS-UHFFFAOYSA-N
MW222.16 g/mol
LogP2.54
Rot. Bonds3

About 3-azido-4-methyl-5-nitrobenzoic acid

3-azido-4-methyl-5-nitrobenzoic acid (PubChem CID 169326362) has the molecular formula C8H6N4O4 and a molecular weight of 222.16 g/mol. Its IUPAC name is 3-azido-4-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-azido-4-methyl-5-nitrobenzoic acid
PubChem CID169326362
Molecular FormulaC8H6N4O4
Molecular Weight222.16 g/mol
Exact Mass222.04
IUPAC Name3-azido-4-methyl-5-nitrobenzoic acid
SMILESCc1c(N=[N+]=[N-])cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N4O4/c1-4-6(10-11-9)2-5(8(13)14)3-7(4)12(15)16/h2-3H,1H3,(H,13,14)
InChIKeyDJGHQSZESUPXSS-UHFFFAOYSA-N
XLogP2.54
TPSA129.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 52.54
H-Bond Donors ≤ 51
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'}

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Related Compounds

(3-azido-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone
CID 169325446
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid
CID 62487645
2,2,5,5-tetramethylhexan-3-yl 4-azido-3-nitrobenzoate
CID 89322324
methyl 3-azido-2-methyl-5-nitrobenzoate
CID 150071951
1-azido-4-tert-butyl-2-nitrobenzene
CID 151434378
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
4-methyl-3-nitro-5-pentylsulfanylbenzoic acid
CID 107747242
4-azido-5-nitrobenzene-1,2-dicarbonitrile
CID 152630324
3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid
CID 62930789
4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid
CID 63539035

Frequently Asked Questions

What is the IUPAC name of 3-azido-4-methyl-5-nitrobenzoic acid?
The IUPAC name of 3-azido-4-methyl-5-nitrobenzoic acid (CID 169326362) is 3-azido-4-methyl-5-nitrobenzoic acid.
What is the SMILES notation for 3-azido-4-methyl-5-nitrobenzoic acid?
The canonical SMILES for 3-azido-4-methyl-5-nitrobenzoic acid is Cc1c(N=[N+]=[N-])cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-azido-4-methyl-5-nitrobenzoic acid?
The InChIKey is DJGHQSZESUPXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O4/c1-4-6(10-11-9)2-5(8(13)14)3-7(4)12(15)16/h2-3H,1H3,(H,13,14).
What are the key properties of 3-azido-4-methyl-5-nitrobenzoic acid?
3-azido-4-methyl-5-nitrobenzoic acid has a molecular weight of 222.16 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-4-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 169326362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).