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

C18H18N4O5 — CID 4180736

IUPAC(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O5/c1-13-3-2-4-16(17(13)22(26)27)18(23)20-11-9-19(10-12-20)14-5-7-15(8-6-14)21(24)25/h2-8H,9-12H2,1H3
InChIKeyZENXOGZUOOEBRB-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.77
Rot. Bonds4

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

(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 4180736) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is (3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID4180736
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O5/c1-13-3-2-4-16(17(13)22(26)27)18(23)20-11-9-19(10-12-20)14-5-7-15(8-6-14)21(24)25/h2-8H,9-12H2,1H3
InChIKeyZENXOGZUOOEBRB-UHFFFAOYSA-N
XLogP2.77
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.77
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

(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
(2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2994179
(3-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299
(4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 4647856
2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 18159852
(3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252177
2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile
CID 62647342
[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4234623
(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273216
[4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone
CID 115304475
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
[2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17373098

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 4180736) is (3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of (3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is ZENXOGZUOOEBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-13-3-2-4-16(17(13)22(26)27)18(23)20-11-9-19(10-12-20)14-5-7-15(8-6-14)21(24)25/h2-8H,9-12H2,1H3.
What are the key properties of (3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 370.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4180736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).