2-chloro-4-nitro-1H-pyrrole

C4H3ClN2O2 — CID 21459528

IUPAC2-chloro-4-nitro-1H-pyrrole
SMILESO=[N+]([O-])c1c[nH]c(Cl)c1
InChIInChI=1S/C4H3ClN2O2/c5-4-1-3(2-6-4)7(8)9/h1-2,6H
InChIKeyDMAQESOGERBLCE-UHFFFAOYSA-N
MW146.53 g/mol
LogP1.58
Rot. Bonds1

About 2-chloro-4-nitro-1H-pyrrole

2-chloro-4-nitro-1H-pyrrole (PubChem CID 21459528) has the molecular formula C4H3ClN2O2 and a molecular weight of 146.53 g/mol. Its IUPAC name is 2-chloro-4-nitro-1H-pyrrole.

Molecular Properties

Compound Name2-chloro-4-nitro-1H-pyrrole
PubChem CID21459528
Molecular FormulaC4H3ClN2O2
Molecular Weight146.53 g/mol
Exact Mass145.99
IUPAC Name2-chloro-4-nitro-1H-pyrrole
SMILESO=[N+]([O-])c1c[nH]c(Cl)c1
InChIInChI=1S/C4H3ClN2O2/c5-4-1-3(2-6-4)7(8)9/h1-2,6H
InChIKeyDMAQESOGERBLCE-UHFFFAOYSA-N
XLogP1.58
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.53
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-chloro-4-nitro-1H-pyrrole?
The IUPAC name of 2-chloro-4-nitro-1H-pyrrole (CID 21459528) is 2-chloro-4-nitro-1H-pyrrole.
What is the SMILES notation for 2-chloro-4-nitro-1H-pyrrole?
The canonical SMILES for 2-chloro-4-nitro-1H-pyrrole is O=[N+]([O-])c1c[nH]c(Cl)c1.
What is the InChIKey of 2-chloro-4-nitro-1H-pyrrole?
The InChIKey is DMAQESOGERBLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClN2O2/c5-4-1-3(2-6-4)7(8)9/h1-2,6H.
What are the key properties of 2-chloro-4-nitro-1H-pyrrole?
2-chloro-4-nitro-1H-pyrrole has a molecular weight of 146.53 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-1H-pyrrole is sourced from PubChem (CID 21459528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).