6,8-dichloro-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-4-one

C20H17Cl2N3O4 — CID 2846155

IUPAC6,8-dichloro-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-4-one
SMILESO=c1c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)coc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C20H17Cl2N3O4/c21-14-9-17-19(26)13(12-29-20(17)18(22)10-14)11-23-5-7-24(8-6-23)15-1-3-16(4-2-15)25(27)28/h1-4,9-10,12H,5-8,11H2
InChIKeyPOLMGBGDKBOARW-UHFFFAOYSA-N
MW434.28 g/mol
LogP4.33
Rot. Bonds4

About 6,8-dichloro-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-4-one

6,8-dichloro-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-4-one (PubChem CID 2846155) has the molecular formula C20H17Cl2N3O4 and a molecular weight of 434.28 g/mol. Its IUPAC name is 6,8-dichloro-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name6,8-dichloro-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-4-one
PubChem CID2846155
Molecular FormulaC20H17Cl2N3O4
Molecular Weight434.28 g/mol
Exact Mass433.06
IUPAC Name6,8-dichloro-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-4-one
SMILESO=c1c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)coc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C20H17Cl2N3O4/c21-14-9-17-19(26)13(12-29-20(17)18(22)10-14)11-23-5-7-24(8-6-23)15-1-3-16(4-2-15)25(27)28/h1-4,9-10,12H,5-8,11H2
InChIKeyPOLMGBGDKBOARW-UHFFFAOYSA-N
XLogP4.33
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 55987768
1-[(2-chloro-5-nitrophenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 1067939
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8590683
1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 785844
4-[4-[[2-(4-chlorophenyl)-5-nitrophenyl]methyl]piperazin-1-yl]benzoic acid
CID 170329974
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017
N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxochromen-7-yl]acetamide
CID 46559682
1-[(5-bromothiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837977
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
3-(azepan-1-ylmethyl)-6-chlorochromen-4-one
CID 783077

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-4-one?
The IUPAC name of 6,8-dichloro-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-4-one (CID 2846155) is 6,8-dichloro-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 6,8-dichloro-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 6,8-dichloro-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-4-one is O=c1c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)coc2c(Cl)cc(Cl)cc12.
What is the InChIKey of 6,8-dichloro-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-4-one?
The InChIKey is POLMGBGDKBOARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O4/c21-14-9-17-19(26)13(12-29-20(17)18(22)10-14)11-23-5-7-24(8-6-23)15-1-3-16(4-2-15)25(27)28/h1-4,9-10,12H,5-8,11H2.
What are the key properties of 6,8-dichloro-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-4-one?
6,8-dichloro-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-4-one has a molecular weight of 434.28 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 2846155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).