benzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate

C18H20N4O4 — CID 133397615

IUPACbenzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)OCc3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O4/c1-14-16(22(24)25)7-8-17(19-14)20-9-11-21(12-10-20)18(23)26-13-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3
InChIKeyBDKUCYMMZCPMFA-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.76
Rot. Bonds4

About benzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate

benzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 133397615) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is benzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate
PubChem CID133397615
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Namebenzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)OCc3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O4/c1-14-16(22(24)25)7-8-17(19-14)20-9-11-21(12-10-20)18(23)26-13-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3
InChIKeyBDKUCYMMZCPMFA-UHFFFAOYSA-N
XLogP2.76
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.76
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

benzyl 4-[6-(4-methylpiperidin-1-yl)-5-nitro-2-pyridinyl]piperazine-1-carboxylate
CID 58638521
ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 13290753
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboxylate
CID 133397587
benzyl 4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxylate
CID 110645892
benzyl aziridine-1-carboxylate;silane
CID 158496499
(Z)-oxido-oxidoimino-(4-phenylmethoxycarbonylpiperazin-1-yl)azanium
CID 135411252
benzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene
CID 174575129
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 12919353
ethyl 4-(5-bromo-6-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 103915053
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate (CID 133397615) is benzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate is Cc1nc(N2CCN(C(=O)OCc3ccccc3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of benzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is BDKUCYMMZCPMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-14-16(22(24)25)7-8-17(19-14)20-9-11-21(12-10-20)18(23)26-13-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3.
What are the key properties of benzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate?
benzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 133397615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).