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

C5H8N2O2 — CID 57001476

IUPAC1-methyl-4-nitro-2,3-dihydropyrrole
SMILESCN1C=C([N+](=O)[O-])CC1
InChIInChI=1S/C5H8N2O2/c1-6-3-2-5(4-6)7(8)9/h4H,2-3H2,1H3
InChIKeyCLOOZUBVAWJWBE-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.44
Rot. Bonds1

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

1-methyl-4-nitro-2,3-dihydropyrrole (PubChem CID 57001476) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 1-methyl-4-nitro-2,3-dihydropyrrole.

Molecular Properties

Compound Name1-methyl-4-nitro-2,3-dihydropyrrole
PubChem CID57001476
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Name1-methyl-4-nitro-2,3-dihydropyrrole
SMILESCN1C=C([N+](=O)[O-])CC1
InChIInChI=1S/C5H8N2O2/c1-6-3-2-5(4-6)7(8)9/h4H,2-3H2,1H3
InChIKeyCLOOZUBVAWJWBE-UHFFFAOYSA-N
XLogP0.44
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.44
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-methyl-4-nitro-2,3-dihydropyrrole?
The IUPAC name of 1-methyl-4-nitro-2,3-dihydropyrrole (CID 57001476) is 1-methyl-4-nitro-2,3-dihydropyrrole.
What is the SMILES notation for 1-methyl-4-nitro-2,3-dihydropyrrole?
The canonical SMILES for 1-methyl-4-nitro-2,3-dihydropyrrole is CN1C=C([N+](=O)[O-])CC1.
What is the InChIKey of 1-methyl-4-nitro-2,3-dihydropyrrole?
The InChIKey is CLOOZUBVAWJWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-6-3-2-5(4-6)7(8)9/h4H,2-3H2,1H3.
What are the key properties of 1-methyl-4-nitro-2,3-dihydropyrrole?
1-methyl-4-nitro-2,3-dihydropyrrole has a molecular weight of 128.13 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-2,3-dihydropyrrole is sourced from PubChem (CID 57001476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).