but-2-enedioic acid;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine

C13H18N4O7 — CID 67451086

IUPACbut-2-enedioic acid;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine
SMILESO=C(O)C=CC(=O)O.O=[N+]([O-])c1cncn1CCN1CCOCC1
InChIInChI=1S/C9H14N4O3.C4H4O4/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11;5-3(6)1-2-4(7)8/h7-8H,1-6H2;1-2H,(H,5,6)(H,7,8)
InChIKeyHIMDIGOBZNJDDV-UHFFFAOYSA-N
MW342.31 g/mol
LogP-0.16
Rot. Bonds6

About but-2-enedioic acid;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine

but-2-enedioic acid;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine (PubChem CID 67451086) has the molecular formula C13H18N4O7 and a molecular weight of 342.31 g/mol. Its IUPAC name is but-2-enedioic acid;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine.

Molecular Properties

Compound Namebut-2-enedioic acid;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine
PubChem CID67451086
Molecular FormulaC13H18N4O7
Molecular Weight342.31 g/mol
Exact Mass342.12
IUPAC Namebut-2-enedioic acid;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine
SMILESO=C(O)C=CC(=O)O.O=[N+]([O-])c1cncn1CCN1CCOCC1
InChIInChI=1S/C9H14N4O3.C4H4O4/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11;5-3(6)1-2-4(7)8/h7-8H,1-6H2;1-2H,(H,5,6)(H,7,8)
InChIKeyHIMDIGOBZNJDDV-UHFFFAOYSA-N
XLogP-0.16
TPSA148.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid
CID 67450147
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine
CID 67359791
2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate
CID 25032783
(Z)-4-amino-4-oxobut-2-enoic acid;2-morpholin-4-ylethanamine
CID 69339798
[3-[3-(2-morpholin-4-ylethyl)imidazol-4-yl]cyclopent-3-en-1-yl]carbamic acid
CID 121317706
3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine
CID 84592604
N-(2-morpholin-4-ylethyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19516114
(Z)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2166442
6-(2-morpholin-4-ylethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403496
1-methyl-N-(2-morpholin-4-ylethyl)-4-nitropyrazole-5-carboxamide
CID 19478535
2-(5-nitroimidazol-1-yl)ethyl pentanoate
CID 154144049
(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid
CID 71711598

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine?
The IUPAC name of but-2-enedioic acid;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine (CID 67451086) is but-2-enedioic acid;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine.
What is the SMILES notation for but-2-enedioic acid;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine?
The canonical SMILES for but-2-enedioic acid;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine is O=C(O)C=CC(=O)O.O=[N+]([O-])c1cncn1CCN1CCOCC1.
What is the InChIKey of but-2-enedioic acid;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine?
The InChIKey is HIMDIGOBZNJDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3.C4H4O4/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11;5-3(6)1-2-4(7)8/h7-8H,1-6H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine?
but-2-enedioic acid;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine has a molecular weight of 342.31 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine is sourced from PubChem (CID 67451086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).