[4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

C15H15N3O5 — CID 112763124

IUPAC[4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C15H15N3O5/c19-12-3-1-11(2-4-12)16-7-9-17(10-8-16)15(20)13-5-6-14(23-13)18(21)22/h1-6,19H,7-10H2
InChIKeyLBKNJZJKAWXLTH-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.86
Rot. Bonds3

About [4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

[4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 112763124) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is [4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID112763124
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name[4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C15H15N3O5/c19-12-3-1-11(2-4-12)16-7-9-17(10-8-16)15(20)13-5-6-14(23-13)18(21)22/h1-6,19H,7-10H2
InChIKeyLBKNJZJKAWXLTH-UHFFFAOYSA-N
XLogP1.86
TPSA100.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.86
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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Related Compounds

azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
[4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 119560801
2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980622
[4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 115304279
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2672615
[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 122332738
[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 122339190
[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 41115711
[4-(cyclopropylmethylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 81485588
(2-chloro-4-nitrophenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779419
(5-nitrofuran-2-yl)-(1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 155534176
[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 90512251

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 112763124) is [4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of [4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is LBKNJZJKAWXLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c19-12-3-1-11(2-4-12)16-7-9-17(10-8-16)15(20)13-5-6-14(23-13)18(21)22/h1-6,19H,7-10H2.
What are the key properties of [4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
[4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 317.30 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 112763124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).