(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone

C18H18N4O6 — CID 27825582

IUPAC(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O6/c1-28-17-7-6-13(12-16(17)22(26)27)18(23)20-10-8-19(9-11-20)14-4-2-3-5-15(14)21(24)25/h2-7,12H,8-11H2,1H3
InChIKeyBSFFTIUDYGUHAY-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.47
Rot. Bonds5

About (4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone

(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 27825582) has the molecular formula C18H18N4O6 and a molecular weight of 386.36 g/mol. Its IUPAC name is (4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID27825582
Molecular FormulaC18H18N4O6
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O6/c1-28-17-7-6-13(12-16(17)22(26)27)18(23)20-10-8-19(9-11-20)14-4-2-3-5-15(14)21(24)25/h2-7,12H,8-11H2,1H3
InChIKeyBSFFTIUDYGUHAY-UHFFFAOYSA-N
XLogP2.47
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.47
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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Related Compounds

[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7922217
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 19327568
N-[3-[4-(2-nitrophenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 27825671
2,3-dihydroindol-1-yl-(4-methoxy-3-nitrophenyl)methanone
CID 786941
[4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26534621
[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5187660
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone (CID 27825582) is (4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is BSFFTIUDYGUHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6/c1-28-17-7-6-13(12-16(17)22(26)27)18(23)20-10-8-19(9-11-20)14-4-2-3-5-15(14)21(24)25/h2-7,12H,8-11H2,1H3.
What are the key properties of (4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 386.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 27825582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).