2-cyanoprop-2-enoate;prop-2-enal

C7H6NO3- — CID 19379505

IUPAC2-cyanoprop-2-enoate;prop-2-enal
SMILESC=C(C#N)C(=O)[O-].C=CC=O
InChIInChI=1S/C4H3NO2.C3H4O/c1-3(2-5)4(6)7;1-2-3-4/h1H2,(H,6,7);2-3H,1H2/p-1
InChIKeyIPZOXFMDRGPWDQ-UHFFFAOYSA-M
MW152.13 g/mol
LogP-0.81
Rot. Bonds2

About 2-cyanoprop-2-enoate;prop-2-enal

2-cyanoprop-2-enoate;prop-2-enal (PubChem CID 19379505) has the molecular formula C7H6NO3- and a molecular weight of 152.13 g/mol. Its IUPAC name is 2-cyanoprop-2-enoate;prop-2-enal.

Molecular Properties

Compound Name2-cyanoprop-2-enoate;prop-2-enal
PubChem CID19379505
Molecular FormulaC7H6NO3-
Molecular Weight152.13 g/mol
Exact Mass152.04
IUPAC Name2-cyanoprop-2-enoate;prop-2-enal
SMILESC=C(C#N)C(=O)[O-].C=CC=O
InChIInChI=1S/C4H3NO2.C3H4O/c1-3(2-5)4(6)7;1-2-3-4/h1H2,(H,6,7);2-3H,1H2/p-1
InChIKeyIPZOXFMDRGPWDQ-UHFFFAOYSA-M
XLogP-0.81
TPSA80.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.13
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

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ethene;prop-2-enal
CID 159863612
alumane;prop-2-enal
CID 174642654
ethyl prop-2-enoate;prop-2-enal;prop-2-enenitrile
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Frequently Asked Questions

What is the IUPAC name of 2-cyanoprop-2-enoate;prop-2-enal?
The IUPAC name of 2-cyanoprop-2-enoate;prop-2-enal (CID 19379505) is 2-cyanoprop-2-enoate;prop-2-enal.
What is the SMILES notation for 2-cyanoprop-2-enoate;prop-2-enal?
The canonical SMILES for 2-cyanoprop-2-enoate;prop-2-enal is C=C(C#N)C(=O)[O-].C=CC=O.
What is the InChIKey of 2-cyanoprop-2-enoate;prop-2-enal?
The InChIKey is IPZOXFMDRGPWDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H3NO2.C3H4O/c1-3(2-5)4(6)7;1-2-3-4/h1H2,(H,6,7);2-3H,1H2/p-1.
What are the key properties of 2-cyanoprop-2-enoate;prop-2-enal?
2-cyanoprop-2-enoate;prop-2-enal has a molecular weight of 152.13 g/mol, XLogP of -0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoprop-2-enoate;prop-2-enal is sourced from PubChem (CID 19379505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).