5-azido-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]-2-nitrobenzamide

C15H12N6O6 — CID 156697477

IUPAC5-azido-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]-2-nitrobenzamide
SMILES[N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)NCc2ccc(CO)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H12N6O6/c16-19-18-11-3-4-13(20(24)25)12(6-11)15(23)17-7-9-1-2-10(8-22)14(5-9)21(26)27/h1-6,22H,7-8H2,(H,17,23)
InChIKeyQPRPQOOPFWRWAK-UHFFFAOYSA-N
MW372.30 g/mol
LogP2.87
Rot. Bonds7

About 5-azido-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]-2-nitrobenzamide

5-azido-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]-2-nitrobenzamide (PubChem CID 156697477) has the molecular formula C15H12N6O6 and a molecular weight of 372.30 g/mol. Its IUPAC name is 5-azido-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-azido-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]-2-nitrobenzamide
PubChem CID156697477
Molecular FormulaC15H12N6O6
Molecular Weight372.30 g/mol
Exact Mass372.08
IUPAC Name5-azido-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]-2-nitrobenzamide
SMILES[N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)NCc2ccc(CO)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H12N6O6/c16-19-18-11-3-4-13(20(24)25)12(6-11)15(23)17-7-9-1-2-10(8-22)14(5-9)21(26)27/h1-6,22H,7-8H2,(H,17,23)
InChIKeyQPRPQOOPFWRWAK-UHFFFAOYSA-N
XLogP2.87
TPSA184.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-azido-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]-2-nitrobenzamide?
The IUPAC name of 5-azido-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]-2-nitrobenzamide (CID 156697477) is 5-azido-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-azido-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]-2-nitrobenzamide?
The canonical SMILES for 5-azido-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]-2-nitrobenzamide is [N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)NCc2ccc(CO)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 5-azido-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]-2-nitrobenzamide?
The InChIKey is QPRPQOOPFWRWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O6/c16-19-18-11-3-4-13(20(24)25)12(6-11)15(23)17-7-9-1-2-10(8-22)14(5-9)21(26)27/h1-6,22H,7-8H2,(H,17,23).
What are the key properties of 5-azido-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]-2-nitrobenzamide?
5-azido-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]-2-nitrobenzamide has a molecular weight of 372.30 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 156697477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).