[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone

C18H17N3O5 — CID 24545155

IUPAC[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1
InChIInChI=1S/C18H17N3O5/c22-16-12-14(6-7-15(16)21(25)26)18(24)20-10-8-19(9-11-20)17(23)13-4-2-1-3-5-13/h1-7,12,22H,8-11H2
InChIKeyFMDVFACYGVSSGP-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.90
Rot. Bonds3

About [4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone

[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone (PubChem CID 24545155) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is [4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
PubChem CID24545155
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1
InChIInChI=1S/C18H17N3O5/c22-16-12-14(6-7-15(16)21(25)26)18(24)20-10-8-19(9-11-20)17(23)13-4-2-1-3-5-13/h1-7,12,22H,8-11H2
InChIKeyFMDVFACYGVSSGP-UHFFFAOYSA-N
XLogP1.90
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
(3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 113225086
(3-hydroxy-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103604644
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone
CID 103713639
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 107076788
(3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 18277749
(3-hydroxy-4-nitrophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103852419
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride
CID 11419166
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
(3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 103747814
[(3S)-3-(furan-2-yl)pyrrolidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 97212484

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone (CID 24545155) is [4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1.
What is the InChIKey of [4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone?
The InChIKey is FMDVFACYGVSSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c22-16-12-14(6-7-15(16)21(25)26)18(24)20-10-8-19(9-11-20)17(23)13-4-2-1-3-5-13/h1-7,12,22H,8-11H2.
What are the key properties of [4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone?
[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone has a molecular weight of 355.35 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 24545155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).