7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one

C21H19N3O6 — CID 55742541

IUPAC7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
SMILESO=C(COc1ccc2ccc(=O)oc2c1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H19N3O6/c25-20(14-29-18-6-4-15-5-7-21(26)30-19(15)13-18)23-10-8-22(9-11-23)16-2-1-3-17(12-16)24(27)28/h1-7,12-13H,8-11,14H2
InChIKeyCSJNJUGSMZIJAE-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.43
Rot. Bonds5

About 7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one

7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 55742541) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is 7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
PubChem CID55742541
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
SMILESO=C(COc1ccc2ccc(=O)oc2c1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H19N3O6/c25-20(14-29-18-6-4-15-5-7-21(26)30-19(15)13-18)23-10-8-22(9-11-23)16-2-1-3-17(12-16)24(27)28/h1-7,12-13H,8-11,14H2
InChIKeyCSJNJUGSMZIJAE-UHFFFAOYSA-N
XLogP2.43
TPSA106.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 42983121
N-(3-nitrophenyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705142
2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55742604
7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one
CID 78769592
7-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]chromen-2-one
CID 134020445
methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate
CID 171911145
7-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 27840479
N-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 55742947
7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one
CID 171387315
7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 16504594
7-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
CID 119412010
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one?
The IUPAC name of 7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one (CID 55742541) is 7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one is O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one?
The InChIKey is CSJNJUGSMZIJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c25-20(14-29-18-6-4-15-5-7-21(26)30-19(15)13-18)23-10-8-22(9-11-23)16-2-1-3-17(12-16)24(27)28/h1-7,12-13H,8-11,14H2.
What are the key properties of 7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one?
7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 409.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 55742541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).