(E)-but-2-enedioic acid;3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane

C16H21ClN4O4 — CID 157107561

IUPAC(E)-but-2-enedioic acid;3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
SMILESCN1C2CCCC1CN(c1ccc(Cl)nn1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H17ClN4.C4H4O4/c1-16-9-3-2-4-10(16)8-17(7-9)12-6-5-11(13)14-15-12;5-3(6)1-2-4(7)8/h5-6,9-10H,2-4,7-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyAGLXLHFBAXNIDR-WLHGVMLRSA-N
MW368.82 g/mol
LogP1.51
Rot. Bonds3

About (E)-but-2-enedioic acid;3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane

(E)-but-2-enedioic acid;3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane (PubChem CID 157107561) has the molecular formula C16H21ClN4O4 and a molecular weight of 368.82 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
PubChem CID157107561
Molecular FormulaC16H21ClN4O4
Molecular Weight368.82 g/mol
Exact Mass368.13
IUPAC Name(E)-but-2-enedioic acid;3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
SMILESCN1C2CCCC1CN(c1ccc(Cl)nn1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H17ClN4.C4H4O4/c1-16-9-3-2-4-10(16)8-17(7-9)12-6-5-11(13)14-15-12;5-3(6)1-2-4(7)8/h5-6,9-10H,2-4,7-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyAGLXLHFBAXNIDR-WLHGVMLRSA-N
XLogP1.51
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
The IUPAC name of (E)-but-2-enedioic acid;3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane (CID 157107561) is (E)-but-2-enedioic acid;3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for (E)-but-2-enedioic acid;3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
The canonical SMILES for (E)-but-2-enedioic acid;3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane is CN1C2CCCC1CN(c1ccc(Cl)nn1)C2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
The InChIKey is AGLXLHFBAXNIDR-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H17ClN4.C4H4O4/c1-16-9-3-2-4-10(16)8-17(7-9)12-6-5-11(13)14-15-12;5-3(6)1-2-4(7)8/h5-6,9-10H,2-4,7-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
(E)-but-2-enedioic acid;3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane has a molecular weight of 368.82 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 157107561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).