1-benzofuran-2-yl-[4-(2,4-dinitrophenyl)piperazin-1-yl]methanone

C19H16N4O6 — CID 32884514

IUPAC1-benzofuran-2-yl-[4-(2,4-dinitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc2ccccc2o1)N1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H16N4O6/c24-19(18-11-13-3-1-2-4-17(13)29-18)21-9-7-20(8-10-21)15-6-5-14(22(25)26)12-16(15)23(27)28/h1-6,11-12H,7-10H2
InChIKeyJPQKEONJOBZXJD-UHFFFAOYSA-N
MW396.36 g/mol
LogP3.21
Rot. Bonds4

About 1-benzofuran-2-yl-[4-(2,4-dinitrophenyl)piperazin-1-yl]methanone

1-benzofuran-2-yl-[4-(2,4-dinitrophenyl)piperazin-1-yl]methanone (PubChem CID 32884514) has the molecular formula C19H16N4O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[4-(2,4-dinitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[4-(2,4-dinitrophenyl)piperazin-1-yl]methanone
PubChem CID32884514
Molecular FormulaC19H16N4O6
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC Name1-benzofuran-2-yl-[4-(2,4-dinitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc2ccccc2o1)N1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H16N4O6/c24-19(18-11-13-3-1-2-4-17(13)29-18)21-9-7-20(8-10-21)15-6-5-14(22(25)26)12-16(15)23(27)28/h1-6,11-12H,7-10H2
InChIKeyJPQKEONJOBZXJD-UHFFFAOYSA-N
XLogP3.21
TPSA122.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2889798
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17091440
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 43914501
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 43913813
1-benzofuran-2-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707484
[4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 36724266
1-benzofuran-2-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2575317
3-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]chromen-2-one
CID 2959712
[4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 58425640
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 166230750
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
1-(2,4-dinitrophenyl)azepane
CID 2731658

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[4-(2,4-dinitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[4-(2,4-dinitrophenyl)piperazin-1-yl]methanone (CID 32884514) is 1-benzofuran-2-yl-[4-(2,4-dinitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[4-(2,4-dinitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[4-(2,4-dinitrophenyl)piperazin-1-yl]methanone is O=C(c1cc2ccccc2o1)N1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-benzofuran-2-yl-[4-(2,4-dinitrophenyl)piperazin-1-yl]methanone?
The InChIKey is JPQKEONJOBZXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6/c24-19(18-11-13-3-1-2-4-17(13)29-18)21-9-7-20(8-10-21)15-6-5-14(22(25)26)12-16(15)23(27)28/h1-6,11-12H,7-10H2.
What are the key properties of 1-benzofuran-2-yl-[4-(2,4-dinitrophenyl)piperazin-1-yl]methanone?
1-benzofuran-2-yl-[4-(2,4-dinitrophenyl)piperazin-1-yl]methanone has a molecular weight of 396.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[4-(2,4-dinitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 32884514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).