Mls000756500

Substructure search Find similar structures

Basic information

CAS: 25849-49-4
Standard SMILES: O=C(Nc1cccnc1)c1cccc([N+](=O)[O-])c1
InChIKey: SUFBXXRIPSNILO-UHFFFAOYSA-N
Molecular formula: C12H9N3O3
Average molar mass: 243.22 g/mol
Monoisotopic mass: 243.06439116

Names & identifiers

Preferred name: Mls000756500
IUPAC: 3-nitro-N-pyridin-3-ylbenzamide

Names & synonyms

25849-49-4MLS000756500DTXSID00309025RefChem:357111DTXCID902601513-nitro-N-pyridin-3-ylbenzamide3-nitro-N-(pyridin-3-yl)benzamide3-(3-Nitrobenzoylamino)-pyridineNSC210816CBMicro_036338Cambridge id 5475317Oprea1_048104

Show more names

Oprea1_239077SCHEMBL7079557CHEMBL1451708SUFBXXRIPSNILO-UHFFFAOYSA-NHMS2886J23STK295894AKOS000370341NSC-210816

Database identifiers

CAS: 25849-49-4
PubChem CID: 308753
DTXSID: DTXSID00309025
ChEMBL: CHEMBL1451708

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 87.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 316

Related reactions

8 records

New reaction record

HRID 960480As productValidation data from https://doi.org/10.1039/C8SC04228D

HRID 989177As productuspto-grants-2003_10

HRID 989178As reactantuspto-grants-2003_10

HRID 1603766As productuspto-grants-1999_11

HRID 1603767As reactantuspto-grants-1999_11

HRID 1977738As productuspto-grants-2001_05

HRID 1977739As reactantuspto-grants-2001_05

HRID 2156223As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

Loading…