tert-butyl 1-methyl-4-nitropyrrole-2-carboxylate

C10H14N2O4 — CID 2757296

IUPACtert-butyl 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCn1cc([N+](=O)[O-])cc1C(=O)OC(C)(C)C
InChIInChI=1S/C10H14N2O4/c1-10(2,3)16-9(13)8-5-7(12(14)15)6-11(8)4/h5-6H,1-4H3
InChIKeyLUCCDDXLASSKID-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.89
Rot. Bonds2

About tert-butyl 1-methyl-4-nitropyrrole-2-carboxylate

tert-butyl 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 2757296) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is tert-butyl 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID2757296
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Nametert-butyl 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCn1cc([N+](=O)[O-])cc1C(=O)OC(C)(C)C
InChIInChI=1S/C10H14N2O4/c1-10(2,3)16-9(13)8-5-7(12(14)15)6-11(8)4/h5-6H,1-4H3
InChIKeyLUCCDDXLASSKID-UHFFFAOYSA-N
XLogP1.89
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.89
H-Bond Donors ≤ 50
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 tert-butyl 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of tert-butyl 1-methyl-4-nitropyrrole-2-carboxylate (CID 2757296) is tert-butyl 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-4-nitropyrrole-2-carboxylate is Cn1cc([N+](=O)[O-])cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is LUCCDDXLASSKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-10(2,3)16-9(13)8-5-7(12(14)15)6-11(8)4/h5-6H,1-4H3.
What are the key properties of tert-butyl 1-methyl-4-nitropyrrole-2-carboxylate?
tert-butyl 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 2757296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).