2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C17H21N5O4 — CID 10594620

IUPAC2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H21N5O4/c23-16-15-2-1-7-20(15)17(24)21(16)12-18-8-10-19(11-9-18)13-3-5-14(6-4-13)22(25)26/h3-6,15H,1-2,7-12H2
InChIKeyWWVXUNLGZHSZDX-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.10
Rot. Bonds4

About 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 10594620) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID10594620
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H21N5O4/c23-16-15-2-1-7-20(15)17(24)21(16)12-18-8-10-19(11-9-18)13-3-5-14(6-4-13)22(25)26/h3-6,15H,1-2,7-12H2
InChIKeyWWVXUNLGZHSZDX-UHFFFAOYSA-N
XLogP1.10
TPSA90.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 10594620) is 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1C2CCCN2C(=O)N1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is WWVXUNLGZHSZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c23-16-15-2-1-7-20(15)17(24)21(16)12-18-8-10-19(11-9-18)13-3-5-14(6-4-13)22(25)26/h3-6,15H,1-2,7-12H2.
What are the key properties of 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 359.39 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 10594620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).