1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one

C12H19N5O4 — CID 43416872

IUPAC1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one
SMILESO=C(CCn1cnc([N+](=O)[O-])c1)N1CCN(CCO)CC1
InChIInChI=1S/C12H19N5O4/c18-8-7-14-3-5-16(6-4-14)12(19)1-2-15-9-11(13-10-15)17(20)21/h9-10,18H,1-8H2
InChIKeyZEMVXFSPWIEZLA-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.68
Rot. Bonds6

About 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one

1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one (PubChem CID 43416872) has the molecular formula C12H19N5O4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one
PubChem CID43416872
Molecular FormulaC12H19N5O4
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one
SMILESO=C(CCn1cnc([N+](=O)[O-])c1)N1CCN(CCO)CC1
InChIInChI=1S/C12H19N5O4/c18-8-7-14-3-5-16(6-4-14)12(19)1-2-15-9-11(13-10-15)17(20)21/h9-10,18H,1-8H2
InChIKeyZEMVXFSPWIEZLA-UHFFFAOYSA-N
XLogP-0.68
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one (CID 43416872) is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one is O=C(CCn1cnc([N+](=O)[O-])c1)N1CCN(CCO)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one?
The InChIKey is ZEMVXFSPWIEZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c18-8-7-14-3-5-16(6-4-14)12(19)1-2-15-9-11(13-10-15)17(20)21/h9-10,18H,1-8H2.
What are the key properties of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one?
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one has a molecular weight of 297.31 g/mol, XLogP of -0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one is sourced from PubChem (CID 43416872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).