(Z)-2-isocyanobut-2-enoic acid

C5H5NO2 — CID 59348367

IUPAC(Z)-2-isocyanobut-2-enoic acid
SMILES[C-]#[N+]/C(=C\C)C(=O)O
InChIInChI=1S/C5H5NO2/c1-3-4(6-2)5(7)8/h3H,1H3,(H,7,8)/b4-3-
InChIKeyJWXGVWYALKOZRK-ARJAWSKDSA-N
MW111.10 g/mol
LogP0.89
Rot. Bonds1

About (Z)-2-isocyanobut-2-enoic acid

(Z)-2-isocyanobut-2-enoic acid (PubChem CID 59348367) has the molecular formula C5H5NO2 and a molecular weight of 111.10 g/mol. Its IUPAC name is (Z)-2-isocyanobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-isocyanobut-2-enoic acid
PubChem CID59348367
Molecular FormulaC5H5NO2
Molecular Weight111.10 g/mol
Exact Mass111.03
IUPAC Name(Z)-2-isocyanobut-2-enoic acid
SMILES[C-]#[N+]/C(=C\C)C(=O)O
InChIInChI=1S/C5H5NO2/c1-3-4(6-2)5(7)8/h3H,1H3,(H,7,8)/b4-3-
InChIKeyJWXGVWYALKOZRK-ARJAWSKDSA-N
XLogP0.89
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-isocyanobut-2-enoate
CID 23399253
CID 59102292
CID 59102292
(Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-isocyanoprop-2-enoic acid
CID 58747243
2-methylbut-2-enoic acid;yttrium
CID 76824008
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
2-methylbut-2-enoic acid;silane
CID 173038853
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712
2-ethylidenepropanedioic acid
CID 15930801
N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid
CID 173038911
(2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid
CID 58675785
(Z)-3-hydroxy-4-isocyanopent-3-en-2-one
CID 22977822
tris(cyclodecane);methanol;2-methylbut-2-enoic acid
CID 174470242

Frequently Asked Questions

What is the IUPAC name of (Z)-2-isocyanobut-2-enoic acid?
The IUPAC name of (Z)-2-isocyanobut-2-enoic acid (CID 59348367) is (Z)-2-isocyanobut-2-enoic acid.
What is the SMILES notation for (Z)-2-isocyanobut-2-enoic acid?
The canonical SMILES for (Z)-2-isocyanobut-2-enoic acid is [C-]#[N+]/C(=C\C)C(=O)O.
What is the InChIKey of (Z)-2-isocyanobut-2-enoic acid?
The InChIKey is JWXGVWYALKOZRK-ARJAWSKDSA-N. The full InChI is InChI=1S/C5H5NO2/c1-3-4(6-2)5(7)8/h3H,1H3,(H,7,8)/b4-3-.
What are the key properties of (Z)-2-isocyanobut-2-enoic acid?
(Z)-2-isocyanobut-2-enoic acid has a molecular weight of 111.10 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-isocyanobut-2-enoic acid is sourced from PubChem (CID 59348367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).