4-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]naphthalene-1,2-dione

C20H17N3O5 — CID 155544523

IUPAC4-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H17N3O5/c24-18-15-3-1-2-4-16(15)19(25)20(26)17(18)22-11-9-21(10-12-22)13-5-7-14(8-6-13)23(27)28/h1-8,24H,9-12H2
InChIKeyDMZJFFVDNCGPHP-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.41
Rot. Bonds3

About 4-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]naphthalene-1,2-dione

4-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]naphthalene-1,2-dione (PubChem CID 155544523) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is 4-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]naphthalene-1,2-dione
PubChem CID155544523
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name4-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H17N3O5/c24-18-15-3-1-2-4-16(15)19(25)20(26)17(18)22-11-9-21(10-12-22)13-5-7-14(8-6-13)23(27)28/h1-8,24H,9-12H2
InChIKeyDMZJFFVDNCGPHP-UHFFFAOYSA-N
XLogP2.41
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-3-(4-phenylpiperazin-1-yl)naphthalene-1,2-dione
CID 70681849
3-[4-(4-Chlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione
CID 155536717
1-Cyclobutyl-1-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylpropan-2-one
CID 10431637
3-[Butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
CID 44139966
3-[(Benzylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
CID 44139967
3-[(Benzylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride
CID 127051602
3-[(Heptylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
CID 127052970
1-(4-Hydroxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 155559573
Cambridge id 5269645
CID 2838647
2-Hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]naphthalene-1,4-dione
CID 71596019
1,4-Naphthalenedione, 2-hydroxy-3-((3-nitrophenyl)amino)-
CID 5481197
2-Hydroxy-3-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]-1,4-naphthalenedione
CID 13934783

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]naphthalene-1,2-dione (CID 155544523) is 4-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]naphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]naphthalene-1,2-dione?
The InChIKey is DMZJFFVDNCGPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c24-18-15-3-1-2-4-16(15)19(25)20(26)17(18)22-11-9-21(10-12-22)13-5-7-14(8-6-13)23(27)28/h1-8,24H,9-12H2.
What are the key properties of 4-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]naphthalene-1,2-dione?
4-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]naphthalene-1,2-dione has a molecular weight of 379.37 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]naphthalene-1,2-dione is sourced from PubChem (CID 155544523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).