tert-butyl 2-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate

C18H27N5O4 — CID 155670710

IUPACtert-butyl 2-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate
SMILESCN(C)/C=C/c1nc(C2CNCCN2C(=O)OC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H27N5O4/c1-18(2,3)27-17(24)22-11-9-19-12-16(22)13-6-7-15(23(25)26)14(20-13)8-10-21(4)5/h6-8,10,16,19H,9,11-12H2,1-5H3/b10-8+
InChIKeyDFHDGSPHOBXYTE-CSKARUKUSA-N
MW377.45 g/mol
LogP2.40
Rot. Bonds4

About tert-butyl 2-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 2-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 155670710) has the molecular formula C18H27N5O4 and a molecular weight of 377.45 g/mol. Its IUPAC name is tert-butyl 2-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate
PubChem CID155670710
Molecular FormulaC18H27N5O4
Molecular Weight377.45 g/mol
Exact Mass377.21
IUPAC Nametert-butyl 2-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate
SMILESCN(C)/C=C/c1nc(C2CNCCN2C(=O)OC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H27N5O4/c1-18(2,3)27-17(24)22-11-9-19-12-16(22)13-6-7-15(23(25)26)14(20-13)8-10-21(4)5/h6-8,10,16,19H,9,11-12H2,1-5H3/b10-8+
InChIKeyDFHDGSPHOBXYTE-CSKARUKUSA-N
XLogP2.40
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate (CID 155670710) is tert-butyl 2-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate is CN(C)/C=C/c1nc(C2CNCCN2C(=O)OC(C)(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is DFHDGSPHOBXYTE-CSKARUKUSA-N. The full InChI is InChI=1S/C18H27N5O4/c1-18(2,3)27-17(24)22-11-9-19-12-16(22)13-6-7-15(23(25)26)14(20-13)8-10-21(4)5/h6-8,10,16,19H,9,11-12H2,1-5H3/b10-8+.
What are the key properties of tert-butyl 2-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 2-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 377.45 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 155670710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).