7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole

C18H19N5O3 — CID 178177928

IUPAC7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole
SMILESCc1ccccc1CN1CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C18H19N5O3/c1-13-4-2-3-5-14(13)12-21-8-10-22(11-9-21)15-6-7-16(23(24)25)18-17(15)19-26-20-18/h2-7H,8-12H2,1H3
InChIKeyHYVRQUJRKDKFCH-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.76
Rot. Bonds4

About 7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole

7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole (PubChem CID 178177928) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole
PubChem CID178177928
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole
SMILESCc1ccccc1CN1CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C18H19N5O3/c1-13-4-2-3-5-14(13)12-21-8-10-22(11-9-21)15-6-7-16(23(24)25)18-17(15)19-26-20-18/h2-7H,8-12H2,1H3
InChIKeyHYVRQUJRKDKFCH-UHFFFAOYSA-N
XLogP2.76
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole (CID 178177928) is 7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole is Cc1ccccc1CN1CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1.
What is the InChIKey of 7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole?
The InChIKey is HYVRQUJRKDKFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-13-4-2-3-5-14(13)12-21-8-10-22(11-9-21)15-6-7-16(23(24)25)18-17(15)19-26-20-18/h2-7H,8-12H2,1H3.
What are the key properties of 7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole?
7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole has a molecular weight of 353.38 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 178177928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).