1-ethyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-nitropyrrole-2-carboxamide

C13H19N3O4 — CID 114630719

IUPAC1-ethyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)NC1CC(O)C1(C)C
InChIInChI=1S/C13H19N3O4/c1-4-15-7-8(16(19)20)5-9(15)12(18)14-10-6-11(17)13(10,2)3/h5,7,10-11,17H,4,6H2,1-3H3,(H,14,18)
InChIKeyCRUJDULJFGSTOS-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.31
Rot. Bonds4

About 1-ethyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-nitropyrrole-2-carboxamide

1-ethyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-nitropyrrole-2-carboxamide (PubChem CID 114630719) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-ethyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-nitropyrrole-2-carboxamide
PubChem CID114630719
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-ethyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)NC1CC(O)C1(C)C
InChIInChI=1S/C13H19N3O4/c1-4-15-7-8(16(19)20)5-9(15)12(18)14-10-6-11(17)13(10,2)3/h5,7,10-11,17H,4,6H2,1-3H3,(H,14,18)
InChIKeyCRUJDULJFGSTOS-UHFFFAOYSA-N
XLogP1.31
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
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 1-ethyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-nitropyrrole-2-carboxamide?
The IUPAC name of 1-ethyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-nitropyrrole-2-carboxamide (CID 114630719) is 1-ethyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for 1-ethyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-nitropyrrole-2-carboxamide?
The canonical SMILES for 1-ethyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-nitropyrrole-2-carboxamide is CCn1cc([N+](=O)[O-])cc1C(=O)NC1CC(O)C1(C)C.
What is the InChIKey of 1-ethyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-nitropyrrole-2-carboxamide?
The InChIKey is CRUJDULJFGSTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-4-15-7-8(16(19)20)5-9(15)12(18)14-10-6-11(17)13(10,2)3/h5,7,10-11,17H,4,6H2,1-3H3,(H,14,18).
What are the key properties of 1-ethyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-nitropyrrole-2-carboxamide?
1-ethyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-nitropyrrole-2-carboxamide has a molecular weight of 281.31 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 114630719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).