3-[(E)-2-nitroethenyl]-1-phenylpyrrole

C12H10N2O2 — CID 50855034

IUPAC3-[(E)-2-nitroethenyl]-1-phenylpyrrole
SMILESO=[N+]([O-])/C=C/c1ccn(-c2ccccc2)c1
InChIInChI=1S/C12H10N2O2/c15-14(16)9-7-11-6-8-13(10-11)12-4-2-1-3-5-12/h1-10H/b9-7+
InChIKeyUGLBPORZDJLUSL-VQHVLOKHSA-N
MW214.22 g/mol
LogP2.72
Rot. Bonds3

About 3-[(E)-2-nitroethenyl]-1-phenylpyrrole

3-[(E)-2-nitroethenyl]-1-phenylpyrrole (PubChem CID 50855034) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-[(E)-2-nitroethenyl]-1-phenylpyrrole.

Molecular Properties

Compound Name3-[(E)-2-nitroethenyl]-1-phenylpyrrole
PubChem CID50855034
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name3-[(E)-2-nitroethenyl]-1-phenylpyrrole
SMILESO=[N+]([O-])/C=C/c1ccn(-c2ccccc2)c1
InChIInChI=1S/C12H10N2O2/c15-14(16)9-7-11-6-8-13(10-11)12-4-2-1-3-5-12/h1-10H/b9-7+
InChIKeyUGLBPORZDJLUSL-VQHVLOKHSA-N
XLogP2.72
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-nitroethenyl]-1-phenylpyrrole?
The IUPAC name of 3-[(E)-2-nitroethenyl]-1-phenylpyrrole (CID 50855034) is 3-[(E)-2-nitroethenyl]-1-phenylpyrrole.
What is the SMILES notation for 3-[(E)-2-nitroethenyl]-1-phenylpyrrole?
The canonical SMILES for 3-[(E)-2-nitroethenyl]-1-phenylpyrrole is O=[N+]([O-])/C=C/c1ccn(-c2ccccc2)c1.
What is the InChIKey of 3-[(E)-2-nitroethenyl]-1-phenylpyrrole?
The InChIKey is UGLBPORZDJLUSL-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H10N2O2/c15-14(16)9-7-11-6-8-13(10-11)12-4-2-1-3-5-12/h1-10H/b9-7+.
What are the key properties of 3-[(E)-2-nitroethenyl]-1-phenylpyrrole?
3-[(E)-2-nitroethenyl]-1-phenylpyrrole has a molecular weight of 214.22 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-nitroethenyl]-1-phenylpyrrole is sourced from PubChem (CID 50855034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).