methyl 3-nitro-2-[(4-phenylpiperazin-1-yl)methyl]benzoate

C19H21N3O4 — CID 1482212

IUPACmethyl 3-nitro-2-[(4-phenylpiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H21N3O4/c1-26-19(23)16-8-5-9-18(22(24)25)17(16)14-20-10-12-21(13-11-20)15-6-3-2-4-7-15/h2-9H,10-14H2,1H3
InChIKeyITZNCTTVIPOHOY-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.70
Rot. Bonds5

About methyl 3-nitro-2-[(4-phenylpiperazin-1-yl)methyl]benzoate

methyl 3-nitro-2-[(4-phenylpiperazin-1-yl)methyl]benzoate (PubChem CID 1482212) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 3-nitro-2-[(4-phenylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-2-[(4-phenylpiperazin-1-yl)methyl]benzoate
PubChem CID1482212
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Namemethyl 3-nitro-2-[(4-phenylpiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H21N3O4/c1-26-19(23)16-8-5-9-18(22(24)25)17(16)14-20-10-12-21(13-11-20)15-6-3-2-4-7-15/h2-9H,10-14H2,1H3
InChIKeyITZNCTTVIPOHOY-UHFFFAOYSA-N
XLogP2.70
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-2-[(4-phenylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-nitro-2-[(4-phenylpiperazin-1-yl)methyl]benzoate (CID 1482212) is methyl 3-nitro-2-[(4-phenylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-nitro-2-[(4-phenylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-nitro-2-[(4-phenylpiperazin-1-yl)methyl]benzoate is COC(=O)c1cccc([N+](=O)[O-])c1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl 3-nitro-2-[(4-phenylpiperazin-1-yl)methyl]benzoate?
The InChIKey is ITZNCTTVIPOHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-26-19(23)16-8-5-9-18(22(24)25)17(16)14-20-10-12-21(13-11-20)15-6-3-2-4-7-15/h2-9H,10-14H2,1H3.
What are the key properties of methyl 3-nitro-2-[(4-phenylpiperazin-1-yl)methyl]benzoate?
methyl 3-nitro-2-[(4-phenylpiperazin-1-yl)methyl]benzoate has a molecular weight of 355.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-2-[(4-phenylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 1482212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).