(E)-but-2-enedioic acid;2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-nitroquinoline

C18H18N4O6 — CID 161274784

IUPAC(E)-but-2-enedioic acid;2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-nitroquinoline
SMILESO=C(O)/C=C/C(=O)O.O=[N+]([O-])c1ccc2nc(N3C[C@@H]4C[C@H]3CN4)ccc2c1
InChIInChI=1S/C14H14N4O2.C4H4O4/c19-18(20)11-2-3-13-9(5-11)1-4-14(16-13)17-8-10-6-12(17)7-15-10;5-3(6)1-2-4(7)8/h1-5,10,12,15H,6-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-,12-;/m0./s1
InChIKeyVEHFYQXMTGWDLF-BNEOOWBWSA-N
MW386.36 g/mol
LogP1.41
Rot. Bonds4

About (E)-but-2-enedioic acid;2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-nitroquinoline

(E)-but-2-enedioic acid;2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-nitroquinoline (PubChem CID 161274784) has the molecular formula C18H18N4O6 and a molecular weight of 386.36 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-nitroquinoline.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-nitroquinoline
PubChem CID161274784
Molecular FormulaC18H18N4O6
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name(E)-but-2-enedioic acid;2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-nitroquinoline
SMILESO=C(O)/C=C/C(=O)O.O=[N+]([O-])c1ccc2nc(N3C[C@@H]4C[C@H]3CN4)ccc2c1
InChIInChI=1S/C14H14N4O2.C4H4O4/c19-18(20)11-2-3-13-9(5-11)1-4-14(16-13)17-8-10-6-12(17)7-15-10;5-3(6)1-2-4(7)8/h1-5,10,12,15H,6-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-,12-;/m0./s1
InChIKeyVEHFYQXMTGWDLF-BNEOOWBWSA-N
XLogP1.41
TPSA145.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-nitroquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-nitroquinoline?
The IUPAC name of (E)-but-2-enedioic acid;2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-nitroquinoline (CID 161274784) is (E)-but-2-enedioic acid;2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-nitroquinoline.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-nitroquinoline?
The canonical SMILES for (E)-but-2-enedioic acid;2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-nitroquinoline is O=C(O)/C=C/C(=O)O.O=[N+]([O-])c1ccc2nc(N3C[C@@H]4C[C@H]3CN4)ccc2c1.
What is the InChIKey of (E)-but-2-enedioic acid;2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-nitroquinoline?
The InChIKey is VEHFYQXMTGWDLF-BNEOOWBWSA-N. The full InChI is InChI=1S/C14H14N4O2.C4H4O4/c19-18(20)11-2-3-13-9(5-11)1-4-14(16-13)17-8-10-6-12(17)7-15-10;5-3(6)1-2-4(7)8/h1-5,10,12,15H,6-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-,12-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-nitroquinoline?
(E)-but-2-enedioic acid;2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-nitroquinoline has a molecular weight of 386.36 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-nitroquinoline is sourced from PubChem (CID 161274784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).