but-2-enedioic acid;isoquinoline

C13H11NO4 — CID 66628488

IUPACbut-2-enedioic acid;isoquinoline
SMILESO=C(O)C=CC(=O)O.c1ccc2cnccc2c1
InChIInChI=1S/C9H7N.C4H4O4/c1-2-4-9-7-10-6-5-8(9)3-1;5-3(6)1-2-4(7)8/h1-7H;1-2H,(H,5,6)(H,7,8)
InChIKeyCSBMIOWIGHJSON-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.95
Rot. Bonds2

About but-2-enedioic acid;isoquinoline

but-2-enedioic acid;isoquinoline (PubChem CID 66628488) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is but-2-enedioic acid;isoquinoline.

Molecular Properties

Compound Namebut-2-enedioic acid;isoquinoline
PubChem CID66628488
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Namebut-2-enedioic acid;isoquinoline
SMILESO=C(O)C=CC(=O)O.c1ccc2cnccc2c1
InChIInChI=1S/C9H7N.C4H4O4/c1-2-4-9-7-10-6-5-8(9)3-1;5-3(6)1-2-4(7)8/h1-7H;1-2H,(H,5,6)(H,7,8)
InChIKeyCSBMIOWIGHJSON-UHFFFAOYSA-N
XLogP1.95
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;isoquinoline
CID 66713221
hydroxylamine;isoquinoline
CID 158472415
isoquinoline;1,2,2-triphenylethenylbenzene
CID 159280629
isoquinoline;N-phenylacetamide
CID 70376820
isoquinoline;1,3,5-triazine
CID 175198893
ethane;isoquinoline;hydroiodide
CID 153349858
(E)-3-isoquinolin-6-ylprop-2-enoic acid
CID 82580093
isoquinoline;prop-1-ene
CID 142462490
fluoroboronic acid;isoquinoline
CID 172796468
(E)-3-isoquinolin-8-ylprop-2-enoic acid
CID 82580096
dichloroiron;isoquinoline
CID 157065360
isoquinoline;quinoxaline-2-carboxylic acid
CID 159466037

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;isoquinoline?
The IUPAC name of but-2-enedioic acid;isoquinoline (CID 66628488) is but-2-enedioic acid;isoquinoline.
What is the SMILES notation for but-2-enedioic acid;isoquinoline?
The canonical SMILES for but-2-enedioic acid;isoquinoline is O=C(O)C=CC(=O)O.c1ccc2cnccc2c1.
What is the InChIKey of but-2-enedioic acid;isoquinoline?
The InChIKey is CSBMIOWIGHJSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C4H4O4/c1-2-4-9-7-10-6-5-8(9)3-1;5-3(6)1-2-4(7)8/h1-7H;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;isoquinoline?
but-2-enedioic acid;isoquinoline has a molecular weight of 245.23 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;isoquinoline is sourced from PubChem (CID 66628488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).