acetonitrile;propan-2-one;prop-2-enal

C8H13NO2 — CID 87702978

IUPACacetonitrile;propan-2-one;prop-2-enal
SMILESC=CC=O.CC#N.CC(C)=O
InChIInChI=1S/C3H6O.C3H4O.C2H3N/c1-3(2)4;1-2-3-4;1-2-3/h1-2H3;2-3H,1H2;1H3
InChIKeyQPJQCAUTDKSUSR-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.50
Rot. Bonds1

About acetonitrile;propan-2-one;prop-2-enal

acetonitrile;propan-2-one;prop-2-enal (PubChem CID 87702978) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is acetonitrile;propan-2-one;prop-2-enal.

Molecular Properties

Compound Nameacetonitrile;propan-2-one;prop-2-enal
PubChem CID87702978
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Nameacetonitrile;propan-2-one;prop-2-enal
SMILESC=CC=O.CC#N.CC(C)=O
InChIInChI=1S/C3H6O.C3H4O.C2H3N/c1-3(2)4;1-2-3-4;1-2-3/h1-2H3;2-3H,1H2;1H3
InChIKeyQPJQCAUTDKSUSR-UHFFFAOYSA-N
XLogP1.50
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(acetonitrile);bis(propan-2-one)
CID 163880321
methanol;prop-2-enal;hydrate
CID 88804900
bis(prop-2-enal);hydrate
CID 18686470
3-methylbut-3-en-2-one;prop-2-enal
CID 118509414
acetic acid;acetonitrile;formaldehyde
CID 174459344
acetonitrile;propane;propan-2-one
CID 18955680
octadecakis(acetonitrile);formic acid
CID 173132869
acetic acid;pentakis(acetonitrile)
CID 173433569
2-cyanoprop-2-enoate;prop-2-enal
CID 19379505
acetic acid;buta-1,3-diene;prop-2-enenitrile
CID 160571246
azane;bis(propan-2-one);bis(prop-1-ene);dihydrate
CID 157292140
acetonitrile;butan-2-one;propan-2-one
CID 165107970

Frequently Asked Questions

What is the IUPAC name of acetonitrile;propan-2-one;prop-2-enal?
The IUPAC name of acetonitrile;propan-2-one;prop-2-enal (CID 87702978) is acetonitrile;propan-2-one;prop-2-enal.
What is the SMILES notation for acetonitrile;propan-2-one;prop-2-enal?
The canonical SMILES for acetonitrile;propan-2-one;prop-2-enal is C=CC=O.CC#N.CC(C)=O.
What is the InChIKey of acetonitrile;propan-2-one;prop-2-enal?
The InChIKey is QPJQCAUTDKSUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O.C3H4O.C2H3N/c1-3(2)4;1-2-3-4;1-2-3/h1-2H3;2-3H,1H2;1H3.
What are the key properties of acetonitrile;propan-2-one;prop-2-enal?
acetonitrile;propan-2-one;prop-2-enal has a molecular weight of 155.20 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;propan-2-one;prop-2-enal is sourced from PubChem (CID 87702978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).