chempirical

1-(2-Nitrobenzyl)pyrrole-2-carboxaldehyde

C12H10N2O3CAS 22162-51-2230.22 g/mol

Open in Covalent MOL file
NON+OO−
AldehydeNitro

Properties

Molecular formula
C12H10N2O3
Molar mass
230.22 g/mol
Exact mass
230.0691 Da
logP
2.26Crippen estimate
Polar surface area
65.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
22162-51-2
SMILES
C1=CC=C(C(=C1)CN2C=CC=C2C=O)[N+](=O)[O-]
InChIKey
AKFAPUIPEQSHJL-UHFFFAOYSA-N
InChI
InChI=1S/C12H10N2O3/c15-9-11-5-3-7-13(11)8-10-4-1-2-6-12(10)14(16)17/h1-7,9H,8H2

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Names and synonyms

1 names
  • 1-(2-Nitrobenzyl)-1H-pyrrole-2-carbaldehyde

Work with 1-(2-Nitrobenzyl)pyrrole-2-carboxaldehyde

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,2′-Dinitrodibenzyl16968-19-750 % similar 2-Nitrobenzaldehyde552-89-648 % similar 2-Nitrobenzyl alcohol612-25-948 % similar Alpha-Bromo-2-nitrotoluene3958-60-947 % similar 1-Ethyl-2-nitrobenzene612-22-647 % similar 2-Nitrobenzyl chloride612-23-747 % similar 2-Nitrobenzeneethanol15121-84-344 % similar 2-Nitrobenzeneacetonitrile610-66-244 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

HC Orange 154381-08-7 4-(4-Nitrophenoxy)benzenamine6149-33-3

Elsewhere

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