acetic acid;buta-1,3-diene;prop-2-enenitrile

C9H13NO2 — CID 160571246

IUPACacetic acid;buta-1,3-diene;prop-2-enenitrile
SMILESC=CC#N.C=CC=C.CC(=O)O
InChIInChI=1S/C4H6.C3H3N.C2H4O2/c1-3-4-2;1-2-3-4;1-2(3)4/h3-4H,1-2H2;2H,1H2;1H3,(H,3,4)
InChIKeyRAORSPBDYUYJJM-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.15
Rot. Bonds1

About acetic acid;buta-1,3-diene;prop-2-enenitrile

acetic acid;buta-1,3-diene;prop-2-enenitrile (PubChem CID 160571246) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is acetic acid;buta-1,3-diene;prop-2-enenitrile.

Molecular Properties

Compound Nameacetic acid;buta-1,3-diene;prop-2-enenitrile
PubChem CID160571246
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameacetic acid;buta-1,3-diene;prop-2-enenitrile
SMILESC=CC#N.C=CC=C.CC(=O)O
InChIInChI=1S/C4H6.C3H3N.C2H4O2/c1-3-4-2;1-2-3-4;1-2(3)4/h3-4H,1-2H2;2H,1H2;1H3,(H,3,4)
InChIKeyRAORSPBDYUYJJM-UHFFFAOYSA-N
XLogP2.15
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;prop-2-enenitrile
CID 87100572
copper;prop-2-enenitrile;diacetate
CID 175223345
acetic acid;butanoic acid;prop-2-enenitrile
CID 87328549
methanol;prop-2-enenitrile
CID 19700097
molecular hydrogen;penta-2,4-dienoic acid;prop-2-enenitrile
CID 175521632
(3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid
CID 141247947
2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid
CID 173419486
buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid
CID 157263560
prop-2-enenitrile;dihydrate
CID 175150408
acetic acid;acetonitrile;formaldehyde
CID 174459344
2-methylidenebut-3-enoic acid;prop-2-enenitrile
CID 141291024
acetic acid;pentakis(acetonitrile)
CID 173433569

Frequently Asked Questions

What is the IUPAC name of acetic acid;buta-1,3-diene;prop-2-enenitrile?
The IUPAC name of acetic acid;buta-1,3-diene;prop-2-enenitrile (CID 160571246) is acetic acid;buta-1,3-diene;prop-2-enenitrile.
What is the SMILES notation for acetic acid;buta-1,3-diene;prop-2-enenitrile?
The canonical SMILES for acetic acid;buta-1,3-diene;prop-2-enenitrile is C=CC#N.C=CC=C.CC(=O)O.
What is the InChIKey of acetic acid;buta-1,3-diene;prop-2-enenitrile?
The InChIKey is RAORSPBDYUYJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.C3H3N.C2H4O2/c1-3-4-2;1-2-3-4;1-2(3)4/h3-4H,1-2H2;2H,1H2;1H3,(H,3,4).
What are the key properties of acetic acid;buta-1,3-diene;prop-2-enenitrile?
acetic acid;buta-1,3-diene;prop-2-enenitrile has a molecular weight of 167.21 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;buta-1,3-diene;prop-2-enenitrile is sourced from PubChem (CID 160571246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).