N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide

C12H15N3O3 — CID 114419022

IUPACN-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
SMILESC#CC(C)NC(=O)c1cc([N+](=O)[O-])cn1C(C)C
InChIInChI=1S/C12H15N3O3/c1-5-9(4)13-12(16)11-6-10(15(17)18)7-14(11)8(2)3/h1,6-9H,2-4H3,(H,13,16)
InChIKeyYFWPAROECXFUPB-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.73
Rot. Bonds4

About N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide

N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 114419022) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID114419022
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC NameN-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
SMILESC#CC(C)NC(=O)c1cc([N+](=O)[O-])cn1C(C)C
InChIInChI=1S/C12H15N3O3/c1-5-9(4)13-12(16)11-6-10(15(17)18)7-14(11)8(2)3/h1,6-9H,2-4H3,(H,13,16)
InChIKeyYFWPAROECXFUPB-UHFFFAOYSA-N
XLogP1.73
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide (CID 114419022) is N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide is C#CC(C)NC(=O)c1cc([N+](=O)[O-])cn1C(C)C.
What is the InChIKey of N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is YFWPAROECXFUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-5-9(4)13-12(16)11-6-10(15(17)18)7-14(11)8(2)3/h1,6-9H,2-4H3,(H,13,16).
What are the key properties of N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 249.27 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 114419022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).