(2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile;sulfuric acid

C8H10N2O6S — CID 54601005

IUPAC(2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile;sulfuric acid
SMILESCC1=C(N)/C(=C(/C)C#N)OC1=O.O=S(=O)(O)O
InChIInChI=1S/C8H8N2O2.H2O4S/c1-4(3-9)7-6(10)5(2)8(11)12-7;1-5(2,3)4/h10H2,1-2H3;(H2,1,2,3,4)/b7-4+;
InChIKeyMWCKQMVMBOWTQD-KQGICBIGSA-N
MW262.24 g/mol
LogP-0.08
Rot. Bonds

About (2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile;sulfuric acid

(2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile;sulfuric acid (PubChem CID 54601005) has the molecular formula C8H10N2O6S and a molecular weight of 262.24 g/mol. Its IUPAC name is (2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile;sulfuric acid.

Molecular Properties

Compound Name(2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile;sulfuric acid
PubChem CID54601005
Molecular FormulaC8H10N2O6S
Molecular Weight262.24 g/mol
Exact Mass262.03
IUPAC Name(2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile;sulfuric acid
SMILESCC1=C(N)/C(=C(/C)C#N)OC1=O.O=S(=O)(O)O
InChIInChI=1S/C8H8N2O2.H2O4S/c1-4(3-9)7-6(10)5(2)8(11)12-7;1-5(2,3)4/h10H2,1-2H3;(H2,1,2,3,4)/b7-4+;
InChIKeyMWCKQMVMBOWTQD-KQGICBIGSA-N
XLogP-0.08
TPSA150.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile
CID 6184483
3,4-dimethyl-5-propan-2-ylidenefuran-2-one
CID 135033139
bis(acetonitrile);sulfuric acid
CID 174658291
bis(scandium);sulfuric acid;octahydrate
CID 86222721
oxalonitrile;sulfane;sulfuric acid
CID 174830241
acetonitrile;sulfamic acid
CID 157342367
bis(3-methylaniline);sulfuric acid;dihydrate
CID 172789732
sulfuric acid;tridecahydrate
CID 71366893
(2R)-2-aminobutanenitrile;sulfuric acid
CID 87509392
(2E)-2-(3H-2-benzofuran-1-ylidene)propanenitrile
CID 10103594
2-(2,4,8a-trimethyl-7-oxo-8,8-diphenylthieno[2,3-f][2]benzofuran-5-ylidene)propanedinitrile
CID 10623357
methanamine;methane;sulfuric acid
CID 173391364

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile;sulfuric acid?
The IUPAC name of (2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile;sulfuric acid (CID 54601005) is (2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile;sulfuric acid.
What is the SMILES notation for (2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile;sulfuric acid?
The canonical SMILES for (2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile;sulfuric acid is CC1=C(N)/C(=C(/C)C#N)OC1=O.O=S(=O)(O)O.
What is the InChIKey of (2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile;sulfuric acid?
The InChIKey is MWCKQMVMBOWTQD-KQGICBIGSA-N. The full InChI is InChI=1S/C8H8N2O2.H2O4S/c1-4(3-9)7-6(10)5(2)8(11)12-7;1-5(2,3)4/h10H2,1-2H3;(H2,1,2,3,4)/b7-4+;.
What are the key properties of (2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile;sulfuric acid?
(2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile;sulfuric acid has a molecular weight of 262.24 g/mol, XLogP of -0.08, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile;sulfuric acid is sourced from PubChem (CID 54601005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).