1-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-4-methylpiperazine

C15H21N3O3 — CID 168870464

IUPAC1-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-4-methylpiperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c3c2CC(C)(C)O3)CC1
InChIInChI=1S/C15H21N3O3/c1-15(2)10-11-12(17-8-6-16(3)7-9-17)4-5-13(18(19)20)14(11)21-15/h4-5H,6-10H2,1-3H3
InChIKeyHMEIYSIUSKIMJQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.06
Rot. Bonds2

About 1-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-4-methylpiperazine

1-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-4-methylpiperazine (PubChem CID 168870464) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-4-methylpiperazine
PubChem CID168870464
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-4-methylpiperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c3c2CC(C)(C)O3)CC1
InChIInChI=1S/C15H21N3O3/c1-15(2)10-11-12(17-8-6-16(3)7-9-17)4-5-13(18(19)20)14(11)21-15/h4-5H,6-10H2,1-3H3
InChIKeyHMEIYSIUSKIMJQ-UHFFFAOYSA-N
XLogP2.06
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
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

1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile
CID 4285583
1-(2-ethyl-3-methoxy-4-nitrophenyl)-4-methylpiperazine
CID 155572522
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide
CID 76935346
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane
CID 91421096
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-4-methylpiperazine?
The IUPAC name of 1-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-4-methylpiperazine (CID 168870464) is 1-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-4-methylpiperazine?
The canonical SMILES for 1-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-4-methylpiperazine is CN1CCN(c2ccc([N+](=O)[O-])c3c2CC(C)(C)O3)CC1.
What is the InChIKey of 1-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-4-methylpiperazine?
The InChIKey is HMEIYSIUSKIMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(2)10-11-12(17-8-6-16(3)7-9-17)4-5-13(18(19)20)14(11)21-15/h4-5H,6-10H2,1-3H3.
What are the key properties of 1-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-4-methylpiperazine?
1-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-4-methylpiperazine has a molecular weight of 291.35 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-4-methylpiperazine is sourced from PubChem (CID 168870464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).