2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid

C8H9NO5 — CID 174905541

IUPAC2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid
SMILESC=C(C#N)C(=O)O.C=C(OC)C(=O)O
InChIInChI=1S/C4H3NO2.C4H6O3/c1-3(2-5)4(6)7;1-3(7-2)4(5)6/h1H2,(H,6,7);1H2,2H3,(H,5,6)
InChIKeyWRSBXNVRQIIJGD-UHFFFAOYSA-N
MW199.16 g/mol
LogP0.38
Rot. Bonds3

About 2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid

2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid (PubChem CID 174905541) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is 2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid
PubChem CID174905541
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid
SMILESC=C(C#N)C(=O)O.C=C(OC)C(=O)O
InChIInChI=1S/C4H3NO2.C4H6O3/c1-3(2-5)4(6)7;1-3(7-2)4(5)6/h1H2,(H,6,7);1H2,2H3,(H,5,6)
InChIKeyWRSBXNVRQIIJGD-UHFFFAOYSA-N
XLogP0.38
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid?
The IUPAC name of 2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid (CID 174905541) is 2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid?
The canonical SMILES for 2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid is C=C(C#N)C(=O)O.C=C(OC)C(=O)O.
What is the InChIKey of 2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid?
The InChIKey is WRSBXNVRQIIJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2.C4H6O3/c1-3(2-5)4(6)7;1-3(7-2)4(5)6/h1H2,(H,6,7);1H2,2H3,(H,5,6).
What are the key properties of 2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid?
2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid has a molecular weight of 199.16 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid is sourced from PubChem (CID 174905541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).