(3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone

C16H16N4O6 — CID 19572404

IUPAC(3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C16H16N4O6/c21-16(12-8-13(19(22)23)10-14(9-12)20(24)25)18-5-3-17(4-6-18)11-15-2-1-7-26-15/h1-2,7-10H,3-6,11H2
InChIKeyALNBYVCCJXRBRY-UHFFFAOYSA-N
MW360.33 g/mol
LogP2.05
Rot. Bonds5

About (3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone

(3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 19572404) has the molecular formula C16H16N4O6 and a molecular weight of 360.33 g/mol. Its IUPAC name is (3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID19572404
Molecular FormulaC16H16N4O6
Molecular Weight360.33 g/mol
Exact Mass360.11
IUPAC Name(3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C16H16N4O6/c21-16(12-8-13(19(22)23)10-14(9-12)20(24)25)18-5-3-17(4-6-18)11-15-2-1-7-26-15/h1-2,7-10H,3-6,11H2
InChIKeyALNBYVCCJXRBRY-UHFFFAOYSA-N
XLogP2.05
TPSA122.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.05
H-Bond Donors ≤ 50
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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Related Compounds

(5-bromofuran-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 154835228
4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 103763565
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
(3-bromo-5-fluorophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 46471336
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19572433
(3-fluoro-4-hydroxyphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 154863760
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289
[4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 46536275
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 3923254
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(2-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19572409
(4-butylphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 17249343
[4-(furan-2-ylmethyl)piperazin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone
CID 94536612

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone (CID 19572404) is (3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(Cc2ccco2)CC1.
What is the InChIKey of (3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is ALNBYVCCJXRBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O6/c21-16(12-8-13(19(22)23)10-14(9-12)20(24)25)18-5-3-17(4-6-18)11-15-2-1-7-26-15/h1-2,7-10H,3-6,11H2.
What are the key properties of (3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
(3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 360.33 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 19572404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).