1-benzyl-3-(2-nitroethenyl)pyrrole

C13H12N2O2 — CID 66707808

IUPAC1-benzyl-3-(2-nitroethenyl)pyrrole
SMILESO=[N+]([O-])C=Cc1ccn(Cc2ccccc2)c1
InChIInChI=1S/C13H12N2O2/c16-15(17)9-7-13-6-8-14(11-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyGFYUVQHDGVTIAT-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.78
Rot. Bonds4

About 1-benzyl-3-(2-nitroethenyl)pyrrole

1-benzyl-3-(2-nitroethenyl)pyrrole (PubChem CID 66707808) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-benzyl-3-(2-nitroethenyl)pyrrole.

Molecular Properties

Compound Name1-benzyl-3-(2-nitroethenyl)pyrrole
PubChem CID66707808
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name1-benzyl-3-(2-nitroethenyl)pyrrole
SMILESO=[N+]([O-])C=Cc1ccn(Cc2ccccc2)c1
InChIInChI=1S/C13H12N2O2/c16-15(17)9-7-13-6-8-14(11-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyGFYUVQHDGVTIAT-UHFFFAOYSA-N
XLogP2.78
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-2-nitroethenyl]-1-phenylpyrrole
CID 50855034
[(E)-2-nitroethenyl]benzene
CID 5284459
2-nitroethenylbenzene
CID 7626
1-[(E)-2-nitroethenyl]-3,5-bis(phenylmethoxy)benzene
CID 11792933
5-(2-nitroethenyl)-2-phenylmethoxypyridine
CID 66707987
(1-benzylpyrrol-3-yl)-phenylmethanone
CID 134907398
1-(2-nitroethenyl)-4-phenoxybenzene
CID 54104165
1,2-bis(2-nitroethenyl)benzene
CID 154283712
1-ethyl-4-[(E)-2-nitroethenyl]benzene
CID 50853072
3-(2-nitroethenyl)benzaldehyde
CID 173163142
1-benzyl-3-tert-butylpyrrole
CID 15809073
1-benzyl-4-nitro-5-[(E)-2-phenylethenyl]imidazole
CID 6439777

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-nitroethenyl)pyrrole?
The IUPAC name of 1-benzyl-3-(2-nitroethenyl)pyrrole (CID 66707808) is 1-benzyl-3-(2-nitroethenyl)pyrrole.
What is the SMILES notation for 1-benzyl-3-(2-nitroethenyl)pyrrole?
The canonical SMILES for 1-benzyl-3-(2-nitroethenyl)pyrrole is O=[N+]([O-])C=Cc1ccn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-(2-nitroethenyl)pyrrole?
The InChIKey is GFYUVQHDGVTIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c16-15(17)9-7-13-6-8-14(11-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2.
What are the key properties of 1-benzyl-3-(2-nitroethenyl)pyrrole?
1-benzyl-3-(2-nitroethenyl)pyrrole has a molecular weight of 228.25 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-nitroethenyl)pyrrole is sourced from PubChem (CID 66707808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).