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

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P271, P280, P302+P352, P304+P340, P319, P321, P332+P317, P362+P364, P403+P233, P405, P501

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
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.98 (s, 1H), 8.31 (dd, J = 7.7, 1.6 Hz, 1H), 7.74 (td, J = 7.7, 1.6 Hz, 1H), 7.62 (m, J = 7.7, 1.6 Hz, 1H), 7.62 (m, J = 7.7, 1.6 Hz, 1H), 6.96 (dd, J = 2.6, 1.4 Hz, 1H), 6.80 (dd, J = 3.4, 1.4 Hz, 1H), 6.46 (dd, J = 3.4, 2.6 Hz, 1H), 5.04 (s, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 192.1, 146.6, 137.9, 134.4, 127.9, 127.5, 126.4, 123.1, 118.7, 109.4, 108.7, 52.0.
[M + H]+
[M + H]+ Calcd for C12H11N2O3 231.0764
[M + Na]+
[M + Na]+ Calcd for C12H10N2NaO3 253.0584
[M − H]−
[M − H]− Calcd for C12H9N2O3 229.0619
Elemental analysis
Anal. Calcd for C12H10N2O3: C, 62.61; H, 4.38; N, 12.17.

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Names and synonyms

1 name
  • 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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