8-[(4-methylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)chromen-4-one

C21H21N3O4 — CID 66561424

IUPAC8-[(4-methylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)chromen-4-one
SMILESCN1CCN(Cc2cccc3c(=O)cc(-c4ccc([N+](=O)[O-])cc4)oc23)CC1
InChIInChI=1S/C21H21N3O4/c1-22-9-11-23(12-10-22)14-16-3-2-4-18-19(25)13-20(28-21(16)18)15-5-7-17(8-6-15)24(26)27/h2-8,13H,9-12,14H2,1H3
InChIKeyKNDAPUGROQKUGU-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.12
Rot. Bonds4

About 8-[(4-methylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)chromen-4-one

8-[(4-methylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)chromen-4-one (PubChem CID 66561424) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 8-[(4-methylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)chromen-4-one.

Molecular Properties

Compound Name8-[(4-methylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)chromen-4-one
PubChem CID66561424
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name8-[(4-methylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)chromen-4-one
SMILESCN1CCN(Cc2cccc3c(=O)cc(-c4ccc([N+](=O)[O-])cc4)oc23)CC1
InChIInChI=1S/C21H21N3O4/c1-22-9-11-23(12-10-22)14-16-3-2-4-18-19(25)13-20(28-21(16)18)15-5-7-17(8-6-15)24(26)27/h2-8,13H,9-12,14H2,1H3
InChIKeyKNDAPUGROQKUGU-UHFFFAOYSA-N
XLogP3.12
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.12
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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Related Compounds

2-(4-Nitrophenyl)-4H-chromen-4-one
CID 622510
6-methyl-2-(2-nitrophenyl)-4H-chromen-4-one
CID 10779180
6-Methyl-2-(4-nitrophenyl)chromen-4-one
CID 5011230
2-[(E)-2-(4-nitrophenyl)vinyl]chromen-4-one
CID 6479059
3-Methyl-8-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-phenylchromen-4-one
CID 4326644
1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260553
4-(hydroxy(oxido)amino)-N-(4-methyl-9H-xanthen-9-yl)benzamide
CID 233015
7-Methyl-2-[3-(morpholin-4-yl)propyl]-1-(4-nitrophenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 2954559
(E)-1-(2-methoxyphenyl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 6184269
1'-(2-Methyl-3-nitrobenzoyl)spiro[chroman-2,4'-piperidin]-4-one
CID 7260554
5-Methoxy-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]chromen-4-one
CID 127042801
2-(4-Nitrophenyl)-6-propan-2-ylchromen-4-one
CID 49865470

Frequently Asked Questions

What is the IUPAC name of 8-[(4-methylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)chromen-4-one?
The IUPAC name of 8-[(4-methylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)chromen-4-one (CID 66561424) is 8-[(4-methylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)chromen-4-one.
What is the SMILES notation for 8-[(4-methylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)chromen-4-one?
The canonical SMILES for 8-[(4-methylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)chromen-4-one is CN1CCN(Cc2cccc3c(=O)cc(-c4ccc([N+](=O)[O-])cc4)oc23)CC1.
What is the InChIKey of 8-[(4-methylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)chromen-4-one?
The InChIKey is KNDAPUGROQKUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-22-9-11-23(12-10-22)14-16-3-2-4-18-19(25)13-20(28-21(16)18)15-5-7-17(8-6-15)24(26)27/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 8-[(4-methylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)chromen-4-one?
8-[(4-methylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)chromen-4-one has a molecular weight of 379.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)chromen-4-one is sourced from PubChem (CID 66561424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).