but-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile

C16H18N4O4 — CID 66757338

IUPACbut-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile
SMILESN#Cc1cncc(N2CCC3CNC3C2)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C12H14N4.C4H4O4/c13-4-9-3-11(7-14-5-9)16-2-1-10-6-15-12(10)8-16;5-3(6)1-2-4(7)8/h3,5,7,10,12,15H,1-2,6,8H2;1-2H,(H,5,6)(H,7,8)
InChIKeyRCXHVENAKOVQKN-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.46
Rot. Bonds3

About but-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile

but-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile (PubChem CID 66757338) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is but-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Namebut-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile
PubChem CID66757338
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Namebut-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile
SMILESN#Cc1cncc(N2CCC3CNC3C2)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C12H14N4.C4H4O4/c13-4-9-3-11(7-14-5-9)16-2-1-10-6-15-12(10)8-16;5-3(6)1-2-4(7)8/h3,5,7,10,12,15H,1-2,6,8H2;1-2H,(H,5,6)(H,7,8)
InChIKeyRCXHVENAKOVQKN-UHFFFAOYSA-N
XLogP0.46
TPSA126.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate
CID 90936873
3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid
CID 170157115
(3aR,6aR)-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 68701174
(1R,6S)-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane
CID 10058322
(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)piperazine
CID 160798960
tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate
CID 66756810
(1R,6S)-3-(6-methyl-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane
CID 66757628
(3aR,6aR)-5-[6-bromo-5-(methoxymethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;(E)-but-2-enedioic acid
CID 86584385
5-(5-fluoro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 22647181
(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane
CID 131725809
5-cyanopyridine-3-carboxylic acid
CID 22174782
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;(E)-but-2-enedioic acid
CID 56648233

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile?
The IUPAC name of but-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile (CID 66757338) is but-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile.
What is the SMILES notation for but-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile?
The canonical SMILES for but-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile is N#Cc1cncc(N2CCC3CNC3C2)c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile?
The InChIKey is RCXHVENAKOVQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4.C4H4O4/c13-4-9-3-11(7-14-5-9)16-2-1-10-6-15-12(10)8-16;5-3(6)1-2-4(7)8/h3,5,7,10,12,15H,1-2,6,8H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile?
but-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile has a molecular weight of 330.34 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 66757338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).