1-benzyl-4-nitro-2,3-dihydropyrrole

C11H12N2O2 — CID 57112114

IUPAC1-benzyl-4-nitro-2,3-dihydropyrrole
SMILESO=[N+]([O-])C1=CN(Cc2ccccc2)CC1
InChIInChI=1S/C11H12N2O2/c14-13(15)11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyXFQHHCDTDNIIGT-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.01
Rot. Bonds3

About 1-benzyl-4-nitro-2,3-dihydropyrrole

1-benzyl-4-nitro-2,3-dihydropyrrole (PubChem CID 57112114) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 1-benzyl-4-nitro-2,3-dihydropyrrole.

Molecular Properties

Compound Name1-benzyl-4-nitro-2,3-dihydropyrrole
PubChem CID57112114
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name1-benzyl-4-nitro-2,3-dihydropyrrole
SMILESO=[N+]([O-])C1=CN(Cc2ccccc2)CC1
InChIInChI=1S/C11H12N2O2/c14-13(15)11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyXFQHHCDTDNIIGT-UHFFFAOYSA-N
XLogP2.01
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.01
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 1-benzyl-4-nitro-2,3-dihydropyrrole?
The IUPAC name of 1-benzyl-4-nitro-2,3-dihydropyrrole (CID 57112114) is 1-benzyl-4-nitro-2,3-dihydropyrrole.
What is the SMILES notation for 1-benzyl-4-nitro-2,3-dihydropyrrole?
The canonical SMILES for 1-benzyl-4-nitro-2,3-dihydropyrrole is O=[N+]([O-])C1=CN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-nitro-2,3-dihydropyrrole?
The InChIKey is XFQHHCDTDNIIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c14-13(15)11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2.
What are the key properties of 1-benzyl-4-nitro-2,3-dihydropyrrole?
1-benzyl-4-nitro-2,3-dihydropyrrole has a molecular weight of 204.23 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-nitro-2,3-dihydropyrrole is sourced from PubChem (CID 57112114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).