(E)-but-2-enenitrile;carbonic acid

C5H7NO3 — CID 87649142

IUPAC(E)-but-2-enenitrile;carbonic acid
SMILESC/C=C/C#N.O=C(O)O
InChIInChI=1S/C4H5N.CH2O3/c1-2-3-4-5;2-1(3)4/h2-3H,1H3;(H2,2,3,4)/b3-2+;
InChIKeyOXAFDQZEFBQQQO-SQQVDAMQSA-N
MW129.11 g/mol
LogP1.31
Rot. Bonds

About (E)-but-2-enenitrile;carbonic acid

(E)-but-2-enenitrile;carbonic acid (PubChem CID 87649142) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is (E)-but-2-enenitrile;carbonic acid.

Molecular Properties

Compound Name(E)-but-2-enenitrile;carbonic acid
PubChem CID87649142
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name(E)-but-2-enenitrile;carbonic acid
SMILESC/C=C/C#N.O=C(O)O
InChIInChI=1S/C4H5N.CH2O3/c1-2-3-4-5;2-1(3)4/h2-3H,1H3;(H2,2,3,4)/b3-2+;
InChIKeyOXAFDQZEFBQQQO-SQQVDAMQSA-N
XLogP1.31
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-(413C)but-2-enenitrile
CID 10986149
but-2-enenitrile;pyridine
CID 174459657
but-2-enenitrile;1,3-dioxol-2-one
CID 174579341
3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 175434398
but-2-enenitrile;2-methylprop-2-enenitrile;pent-2-enenitrile
CID 173160707
acetic acid;prop-2-enenitrile
CID 87100572
acetonitrile;azane;carbonic acid;methanol
CID 174612682
(2E,8E)-deca-2,8-dienenitrile
CID 129206584
(3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid
CID 141247947
(Z)-3-cyanoprop-2-enoyl iodide
CID 122607560
2-(2-cyanoethenylamino)propanedioic acid
CID 141346130
potassium (Z)-3-cyanoprop-2-enoate
CID 140761253

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enenitrile;carbonic acid?
The IUPAC name of (E)-but-2-enenitrile;carbonic acid (CID 87649142) is (E)-but-2-enenitrile;carbonic acid.
What is the SMILES notation for (E)-but-2-enenitrile;carbonic acid?
The canonical SMILES for (E)-but-2-enenitrile;carbonic acid is C/C=C/C#N.O=C(O)O.
What is the InChIKey of (E)-but-2-enenitrile;carbonic acid?
The InChIKey is OXAFDQZEFBQQQO-SQQVDAMQSA-N. The full InChI is InChI=1S/C4H5N.CH2O3/c1-2-3-4-5;2-1(3)4/h2-3H,1H3;(H2,2,3,4)/b3-2+;.
What are the key properties of (E)-but-2-enenitrile;carbonic acid?
(E)-but-2-enenitrile;carbonic acid has a molecular weight of 129.11 g/mol, XLogP of 1.31, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enenitrile;carbonic acid is sourced from PubChem (CID 87649142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).