N-[(2-hydroxy-1H-indol-3-yl)imino]-2,5-dinitrobenzamide

C15H9N5O6 — CID 3597400

IUPACN-[(2-hydroxy-1H-indol-3-yl)imino]-2,5-dinitrobenzamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccccc12)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C15H9N5O6/c21-14(10-7-8(19(23)24)5-6-12(10)20(25)26)18-17-13-9-3-1-2-4-11(9)16-15(13)22/h1-7,16,22H/b18-17+
InChIKeyJMWOVBFIMSCPAL-ISLYRVAYSA-N
MW355.27 g/mol
LogP3.61
Rot. Bonds4

About N-[(2-hydroxy-1H-indol-3-yl)imino]-2,5-dinitrobenzamide

N-[(2-hydroxy-1H-indol-3-yl)imino]-2,5-dinitrobenzamide (PubChem CID 3597400) has the molecular formula C15H9N5O6 and a molecular weight of 355.27 g/mol. Its IUPAC name is N-[(2-hydroxy-1H-indol-3-yl)imino]-2,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(2-hydroxy-1H-indol-3-yl)imino]-2,5-dinitrobenzamide
PubChem CID3597400
Molecular FormulaC15H9N5O6
Molecular Weight355.27 g/mol
Exact Mass355.06
IUPAC NameN-[(2-hydroxy-1H-indol-3-yl)imino]-2,5-dinitrobenzamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccccc12)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C15H9N5O6/c21-14(10-7-8(19(23)24)5-6-12(10)20(25)26)18-17-13-9-3-1-2-4-11(9)16-15(13)22/h1-7,16,22H/b18-17+
InChIKeyJMWOVBFIMSCPAL-ISLYRVAYSA-N
XLogP3.61
TPSA164.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 N-[(2-hydroxy-1H-indol-3-yl)imino]-2,5-dinitrobenzamide?
The IUPAC name of N-[(2-hydroxy-1H-indol-3-yl)imino]-2,5-dinitrobenzamide (CID 3597400) is N-[(2-hydroxy-1H-indol-3-yl)imino]-2,5-dinitrobenzamide.
What is the SMILES notation for N-[(2-hydroxy-1H-indol-3-yl)imino]-2,5-dinitrobenzamide?
The canonical SMILES for N-[(2-hydroxy-1H-indol-3-yl)imino]-2,5-dinitrobenzamide is O=C(/N=N/c1c(O)[nH]c2ccccc12)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-hydroxy-1H-indol-3-yl)imino]-2,5-dinitrobenzamide?
The InChIKey is JMWOVBFIMSCPAL-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H9N5O6/c21-14(10-7-8(19(23)24)5-6-12(10)20(25)26)18-17-13-9-3-1-2-4-11(9)16-15(13)22/h1-7,16,22H/b18-17+.
What are the key properties of N-[(2-hydroxy-1H-indol-3-yl)imino]-2,5-dinitrobenzamide?
N-[(2-hydroxy-1H-indol-3-yl)imino]-2,5-dinitrobenzamide has a molecular weight of 355.27 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-1H-indol-3-yl)imino]-2,5-dinitrobenzamide is sourced from PubChem (CID 3597400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).