butanedioic acid;oxalonitrile

C6H6N2O4 — CID 175322559

IUPACbutanedioic acid;oxalonitrile
SMILESN#CC#N.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C2N2/c5-3(6)1-2-4(7)8;3-1-2-4/h1-2H2,(H,5,6)(H,7,8);
InChIKeyADSODMGEYMGMLX-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.03
Rot. Bonds3

About butanedioic acid;oxalonitrile

butanedioic acid;oxalonitrile (PubChem CID 175322559) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is butanedioic acid;oxalonitrile.

Molecular Properties

Compound Namebutanedioic acid;oxalonitrile
PubChem CID175322559
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Namebutanedioic acid;oxalonitrile
SMILESN#CC#N.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C2N2/c5-3(6)1-2-4(7)8;3-1-2-4/h1-2H2,(H,5,6)(H,7,8);
InChIKeyADSODMGEYMGMLX-UHFFFAOYSA-N
XLogP-0.03
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

azane;butanedioic acid;dihydrate
CID 141112137
butanedioic acid;zinc;dihydrate
CID 175420905
butanedioic acid;zinc;dihydrate
CID 175091968
sodium;butanedioic acid;hydride;trihydrate
CID 173259329
bis(butanedioic acid);silane
CID 173419629
butanedioic acid;hydrochloride
CID 87113713
bis(butanedioic acid);carbonic acid
CID 159577506
trisodium;butanedioic acid
CID 175698490
azane;butanedioic acid
CID 87070561
acetic acid;bis(butanedioic acid);carbonocyanidic acid;hydrate
CID 174282243
oxalonitrile;pentanoic acid
CID 160836976
bis(butanedioic acid);hydroxylamine
CID 174855273

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;oxalonitrile?
The IUPAC name of butanedioic acid;oxalonitrile (CID 175322559) is butanedioic acid;oxalonitrile.
What is the SMILES notation for butanedioic acid;oxalonitrile?
The canonical SMILES for butanedioic acid;oxalonitrile is N#CC#N.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;oxalonitrile?
The InChIKey is ADSODMGEYMGMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.C2N2/c5-3(6)1-2-4(7)8;3-1-2-4/h1-2H2,(H,5,6)(H,7,8);.
What are the key properties of butanedioic acid;oxalonitrile?
butanedioic acid;oxalonitrile has a molecular weight of 170.12 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;oxalonitrile is sourced from PubChem (CID 175322559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).