buta-1,3-diene;furan-2-carbaldehyde;prop-2-enenitrile

C12H13NO2 — CID 88724069

IUPACbuta-1,3-diene;furan-2-carbaldehyde;prop-2-enenitrile
SMILESC=CC#N.C=CC=C.O=Cc1ccco1
InChIInChI=1S/C5H4O2.C4H6.C3H3N/c6-4-5-2-1-3-7-5;1-3-4-2;1-2-3-4/h1-4H;3-4H,1-2H2;2H,1H2
InChIKeyMJVOTIHCJNBSEM-UHFFFAOYSA-N
MW203.24 g/mol
LogP3.15
Rot. Bonds2

About buta-1,3-diene;furan-2-carbaldehyde;prop-2-enenitrile

buta-1,3-diene;furan-2-carbaldehyde;prop-2-enenitrile (PubChem CID 88724069) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is buta-1,3-diene;furan-2-carbaldehyde;prop-2-enenitrile.

Molecular Properties

Compound Namebuta-1,3-diene;furan-2-carbaldehyde;prop-2-enenitrile
PubChem CID88724069
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Namebuta-1,3-diene;furan-2-carbaldehyde;prop-2-enenitrile
SMILESC=CC#N.C=CC=C.O=Cc1ccco1
InChIInChI=1S/C5H4O2.C4H6.C3H3N/c6-4-5-2-1-3-7-5;1-3-4-2;1-2-3-4/h1-4H;3-4H,1-2H2;2H,1H2
InChIKeyMJVOTIHCJNBSEM-UHFFFAOYSA-N
XLogP3.15
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

furan-2-carbaldehyde
CID 76972982
furan-2-carbaldehyde;nickel
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CID 175710332
CID 175710332
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CID 19372392
furan-2-carbaldehyde;methoxymethane
CID 175302588
formaldehyde;furan-2-carbaldehyde;propan-2-one
CID 159909330
furan-2-carbaldehyde phosphate
CID 20507502
CID 171374623
CID 171374623
furan-2-carbaldehyde;nitromethane
CID 23020378
1,1-dimethoxyethane;furan-2-carbaldehyde
CID 174905819
cyclohexanol;furan-2-carbaldehyde
CID 163769843
ethoxymethoxymethoxyethane;furan-2-carbaldehyde
CID 87637713

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;furan-2-carbaldehyde;prop-2-enenitrile?
The IUPAC name of buta-1,3-diene;furan-2-carbaldehyde;prop-2-enenitrile (CID 88724069) is buta-1,3-diene;furan-2-carbaldehyde;prop-2-enenitrile.
What is the SMILES notation for buta-1,3-diene;furan-2-carbaldehyde;prop-2-enenitrile?
The canonical SMILES for buta-1,3-diene;furan-2-carbaldehyde;prop-2-enenitrile is C=CC#N.C=CC=C.O=Cc1ccco1.
What is the InChIKey of buta-1,3-diene;furan-2-carbaldehyde;prop-2-enenitrile?
The InChIKey is MJVOTIHCJNBSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O2.C4H6.C3H3N/c6-4-5-2-1-3-7-5;1-3-4-2;1-2-3-4/h1-4H;3-4H,1-2H2;2H,1H2.
What are the key properties of buta-1,3-diene;furan-2-carbaldehyde;prop-2-enenitrile?
buta-1,3-diene;furan-2-carbaldehyde;prop-2-enenitrile has a molecular weight of 203.24 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;furan-2-carbaldehyde;prop-2-enenitrile is sourced from PubChem (CID 88724069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).