1-nitro-4-(4-nitrophenyl)benzene;piperazine

C16H18N4O4 — CID 175101984

IUPAC1-nitro-4-(4-nitrophenyl)benzene;piperazine
SMILESC1CNCCN1.O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C12H8N2O4.C4H10N2/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;1-2-6-4-3-5-1/h1-8H;5-6H,1-4H2
InChIKeyUPFUCIBDOUDLRL-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.35
Rot. Bonds3

About 1-nitro-4-(4-nitrophenyl)benzene;piperazine

1-nitro-4-(4-nitrophenyl)benzene;piperazine (PubChem CID 175101984) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-nitro-4-(4-nitrophenyl)benzene;piperazine.

Molecular Properties

Compound Name1-nitro-4-(4-nitrophenyl)benzene;piperazine
PubChem CID175101984
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name1-nitro-4-(4-nitrophenyl)benzene;piperazine
SMILESC1CNCCN1.O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C12H8N2O4.C4H10N2/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;1-2-6-4-3-5-1/h1-8H;5-6H,1-4H2
InChIKeyUPFUCIBDOUDLRL-UHFFFAOYSA-N
XLogP2.35
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
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

(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
CID 54606193
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
CID 164575801
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
3-(4-nitrophenyl)-6-piperazin-1-ylpyridazine
CID 75359389
morpholine;nitrobenzene
CID 118511657
1-hydroxy-4-(4-nitrophenyl)pyridin-1-ium
CID 23422057
6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116817464
CID 59711141
CID 59711141
4-(4-nitrophenoxy)piperidine;hydrochloride
CID 22591401
2-chloro-4-(4-nitrophenyl)-1H-pyrrole
CID 143271381
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(4-nitrophenyl)benzene;piperazine?
The IUPAC name of 1-nitro-4-(4-nitrophenyl)benzene;piperazine (CID 175101984) is 1-nitro-4-(4-nitrophenyl)benzene;piperazine.
What is the SMILES notation for 1-nitro-4-(4-nitrophenyl)benzene;piperazine?
The canonical SMILES for 1-nitro-4-(4-nitrophenyl)benzene;piperazine is C1CNCCN1.O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-nitro-4-(4-nitrophenyl)benzene;piperazine?
The InChIKey is UPFUCIBDOUDLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4.C4H10N2/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;1-2-6-4-3-5-1/h1-8H;5-6H,1-4H2.
What are the key properties of 1-nitro-4-(4-nitrophenyl)benzene;piperazine?
1-nitro-4-(4-nitrophenyl)benzene;piperazine has a molecular weight of 330.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(4-nitrophenyl)benzene;piperazine is sourced from PubChem (CID 175101984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).