methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate

C18H19N3O5 — CID 177332977

IUPACmethyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1O
InChIInChI=1S/C18H19N3O5/c1-26-18(23)16-7-6-15(12-17(16)22)20-10-8-19(9-11-20)13-2-4-14(5-3-13)21(24)25/h2-7,12,22H,8-11H2,1H3
InChIKeyZQKAYAGMHFLNFD-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.41
Rot. Bonds4

About methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate

methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate (PubChem CID 177332977) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate
PubChem CID177332977
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Namemethyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1O
InChIInChI=1S/C18H19N3O5/c1-26-18(23)16-7-6-15(12-17(16)22)20-10-8-19(9-11-20)13-2-4-14(5-3-13)21(24)25/h2-7,12,22H,8-11H2,1H3
InChIKeyZQKAYAGMHFLNFD-UHFFFAOYSA-N
XLogP2.41
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid
CID 138505197
dimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate
CID 59806885
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
methyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate
CID 46650973
1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine
CID 19032451
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070
2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid
CID 4740905
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate (CID 177332977) is methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1O.
What is the InChIKey of methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate?
The InChIKey is ZQKAYAGMHFLNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-26-18(23)16-7-6-15(12-17(16)22)20-10-8-19(9-11-20)13-2-4-14(5-3-13)21(24)25/h2-7,12,22H,8-11H2,1H3.
What are the key properties of methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate?
methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate has a molecular weight of 357.37 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 177332977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).