ethyl (5-nitro-1H-pyrrol-2-yl) carbonate

C7H8N2O5 — CID 129158526

IUPACethyl (5-nitro-1H-pyrrol-2-yl) carbonate
SMILESCCOC(=O)Oc1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H8N2O5/c1-2-13-7(10)14-6-4-3-5(8-6)9(11)12/h3-4,8H,2H2,1H3
InChIKeyTVCUOFQPKYYZEN-UHFFFAOYSA-N
MW200.15 g/mol
LogP1.46
Rot. Bonds3

About ethyl (5-nitro-1H-pyrrol-2-yl) carbonate

ethyl (5-nitro-1H-pyrrol-2-yl) carbonate (PubChem CID 129158526) has the molecular formula C7H8N2O5 and a molecular weight of 200.15 g/mol. Its IUPAC name is ethyl (5-nitro-1H-pyrrol-2-yl) carbonate.

Molecular Properties

Compound Nameethyl (5-nitro-1H-pyrrol-2-yl) carbonate
PubChem CID129158526
Molecular FormulaC7H8N2O5
Molecular Weight200.15 g/mol
Exact Mass200.04
IUPAC Nameethyl (5-nitro-1H-pyrrol-2-yl) carbonate
SMILESCCOC(=O)Oc1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H8N2O5/c1-2-13-7(10)14-6-4-3-5(8-6)9(11)12/h3-4,8H,2H2,1H3
InChIKeyTVCUOFQPKYYZEN-UHFFFAOYSA-N
XLogP1.46
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl (5-nitro-1H-pyrrol-2-yl) carbonate?
The IUPAC name of ethyl (5-nitro-1H-pyrrol-2-yl) carbonate (CID 129158526) is ethyl (5-nitro-1H-pyrrol-2-yl) carbonate.
What is the SMILES notation for ethyl (5-nitro-1H-pyrrol-2-yl) carbonate?
The canonical SMILES for ethyl (5-nitro-1H-pyrrol-2-yl) carbonate is CCOC(=O)Oc1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of ethyl (5-nitro-1H-pyrrol-2-yl) carbonate?
The InChIKey is TVCUOFQPKYYZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O5/c1-2-13-7(10)14-6-4-3-5(8-6)9(11)12/h3-4,8H,2H2,1H3.
What are the key properties of ethyl (5-nitro-1H-pyrrol-2-yl) carbonate?
ethyl (5-nitro-1H-pyrrol-2-yl) carbonate has a molecular weight of 200.15 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5-nitro-1H-pyrrol-2-yl) carbonate is sourced from PubChem (CID 129158526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).