2-[[3-[(4-nitroimidazol-1-yl)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone

C15H23N5O3 — CID 143212068

IUPAC2-[[3-[(4-nitroimidazol-1-yl)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone
SMILESO=C(CNC1CCC(Cn2cnc([N+](=O)[O-])c2)C1)N1CCCC1
InChIInChI=1S/C15H23N5O3/c21-15(19-5-1-2-6-19)8-16-13-4-3-12(7-13)9-18-10-14(17-11-18)20(22)23/h10-13,16H,1-9H2
InChIKeyLMTQLLXRJSEAHF-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.17
Rot. Bonds6

About 2-[[3-[(4-nitroimidazol-1-yl)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone

2-[[3-[(4-nitroimidazol-1-yl)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone (PubChem CID 143212068) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[[3-[(4-nitroimidazol-1-yl)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[3-[(4-nitroimidazol-1-yl)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone
PubChem CID143212068
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Name2-[[3-[(4-nitroimidazol-1-yl)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone
SMILESO=C(CNC1CCC(Cn2cnc([N+](=O)[O-])c2)C1)N1CCCC1
InChIInChI=1S/C15H23N5O3/c21-15(19-5-1-2-6-19)8-16-13-4-3-12(7-13)9-18-10-14(17-11-18)20(22)23/h10-13,16H,1-9H2
InChIKeyLMTQLLXRJSEAHF-UHFFFAOYSA-N
XLogP1.17
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[3-[(4-nitroimidazol-1-yl)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[3-[(4-nitroimidazol-1-yl)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone (CID 143212068) is 2-[[3-[(4-nitroimidazol-1-yl)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[3-[(4-nitroimidazol-1-yl)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[3-[(4-nitroimidazol-1-yl)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone is O=C(CNC1CCC(Cn2cnc([N+](=O)[O-])c2)C1)N1CCCC1.
What is the InChIKey of 2-[[3-[(4-nitroimidazol-1-yl)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone?
The InChIKey is LMTQLLXRJSEAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3/c21-15(19-5-1-2-6-19)8-16-13-4-3-12(7-13)9-18-10-14(17-11-18)20(22)23/h10-13,16H,1-9H2.
What are the key properties of 2-[[3-[(4-nitroimidazol-1-yl)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone?
2-[[3-[(4-nitroimidazol-1-yl)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone has a molecular weight of 321.38 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-nitroimidazol-1-yl)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 143212068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).