(E)-2-cyano-3-(cyanomethoxy)prop-2-enoic acid

C6H4N2O3 — CID 88936569

IUPAC(E)-2-cyano-3-(cyanomethoxy)prop-2-enoic acid
SMILESN#CCO/C=C(\C#N)C(=O)O
InChIInChI=1S/C6H4N2O3/c7-1-2-11-4-5(3-8)6(9)10/h4H,2H2,(H,9,10)/b5-4+
InChIKeyFXJCQSFIQMKWNN-SNAWJCMRSA-N
MW152.11 g/mol
LogP0.02
Rot. Bonds3

About (E)-2-cyano-3-(cyanomethoxy)prop-2-enoic acid

(E)-2-cyano-3-(cyanomethoxy)prop-2-enoic acid (PubChem CID 88936569) has the molecular formula C6H4N2O3 and a molecular weight of 152.11 g/mol. Its IUPAC name is (E)-2-cyano-3-(cyanomethoxy)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(cyanomethoxy)prop-2-enoic acid
PubChem CID88936569
Molecular FormulaC6H4N2O3
Molecular Weight152.11 g/mol
Exact Mass152.02
IUPAC Name(E)-2-cyano-3-(cyanomethoxy)prop-2-enoic acid
SMILESN#CCO/C=C(\C#N)C(=O)O
InChIInChI=1S/C6H4N2O3/c7-1-2-11-4-5(3-8)6(9)10/h4H,2H2,(H,9,10)/b5-4+
InChIKeyFXJCQSFIQMKWNN-SNAWJCMRSA-N
XLogP0.02
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.11
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-hydroxyprop-2-enoic acid
CID 59895711
CID 139264803
CID 139264803
2-cyanopent-2-enoic acid
CID 53421663
(2E)-2-(ethoxymethylidene)-3-oxopentanenitrile
CID 120999899
(E)-2-cyano-3-ethoxyprop-2-enamide
CID 3034578
cyanomethyl hydrogen carbonate
CID 18508970
2-cyano-3-propoxyprop-2-enamide
CID 162352552
3-chloro-4-propan-2-ylaniline;(Z)-2-cyano-3-ethoxyprop-2-enoic acid
CID 70596802
2-cyano-5,5,5-trifluoropent-2-enoic acid
CID 91416779
(2Z)-2-(ethoxymethylidene)-3-hydroxybut-3-enenitrile
CID 87527801
3-(cyanomethoxy)-3-oxopropanoic acid
CID 87479767
2-cyano-5-propoxypent-2-enoic acid
CID 90825047

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(cyanomethoxy)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(cyanomethoxy)prop-2-enoic acid (CID 88936569) is (E)-2-cyano-3-(cyanomethoxy)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(cyanomethoxy)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(cyanomethoxy)prop-2-enoic acid is N#CCO/C=C(\C#N)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-(cyanomethoxy)prop-2-enoic acid?
The InChIKey is FXJCQSFIQMKWNN-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H4N2O3/c7-1-2-11-4-5(3-8)6(9)10/h4H,2H2,(H,9,10)/b5-4+.
What are the key properties of (E)-2-cyano-3-(cyanomethoxy)prop-2-enoic acid?
(E)-2-cyano-3-(cyanomethoxy)prop-2-enoic acid has a molecular weight of 152.11 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(cyanomethoxy)prop-2-enoic acid is sourced from PubChem (CID 88936569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).