2-cyanoprop-2-enoic acid;1-ethenoxypropan-2-one

C9H11NO4 — CID 87311686

IUPAC2-cyanoprop-2-enoic acid;1-ethenoxypropan-2-one
SMILESC=C(C#N)C(=O)O.C=COCC(C)=O
InChIInChI=1S/C5H8O2.C4H3NO2/c1-3-7-4-5(2)6;1-3(2-5)4(6)7/h3H,1,4H2,2H3;1H2,(H,6,7)
InChIKeyKFQRXEWSTCFPNT-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.89
Rot. Bonds4

About 2-cyanoprop-2-enoic acid;1-ethenoxypropan-2-one

2-cyanoprop-2-enoic acid;1-ethenoxypropan-2-one (PubChem CID 87311686) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-cyanoprop-2-enoic acid;1-ethenoxypropan-2-one.

Molecular Properties

Compound Name2-cyanoprop-2-enoic acid;1-ethenoxypropan-2-one
PubChem CID87311686
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-cyanoprop-2-enoic acid;1-ethenoxypropan-2-one
SMILESC=C(C#N)C(=O)O.C=COCC(C)=O
InChIInChI=1S/C5H8O2.C4H3NO2/c1-3-7-4-5(2)6;1-3(2-5)4(6)7/h3H,1,4H2,2H3;1H2,(H,6,7)
InChIKeyKFQRXEWSTCFPNT-UHFFFAOYSA-N
XLogP0.89
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.89
H-Bond Donors ≤ 51
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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Related Compounds

2-cyanoprop-2-enoic acid;N-methylmethanamine
CID 21218802
2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid
CID 174905541
butane-1,4-diol;bis(2-cyanoprop-2-enoic acid)
CID 86733830
1-ethenoxypentane-2,4-dione
CID 71416882
2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate
CID 139581489
2-cyanoprop-2-enoic acid;hexan-2-ol
CID 175333781
2-oxopropyl formate
CID 10920454
2-cyanoprop-2-enoic acid;octyl nitrite
CID 174488105
1,2-bis(ethenoxy)ethane;2-methylbut-2-enoic acid
CID 174797492
2-cyanoprop-2-enoic acid;3-methylheptane
CID 174799306
1-(2-methylprop-1-enoxy)propan-2-one
CID 12741667
buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid
CID 157263560

Frequently Asked Questions

What is the IUPAC name of 2-cyanoprop-2-enoic acid;1-ethenoxypropan-2-one?
The IUPAC name of 2-cyanoprop-2-enoic acid;1-ethenoxypropan-2-one (CID 87311686) is 2-cyanoprop-2-enoic acid;1-ethenoxypropan-2-one.
What is the SMILES notation for 2-cyanoprop-2-enoic acid;1-ethenoxypropan-2-one?
The canonical SMILES for 2-cyanoprop-2-enoic acid;1-ethenoxypropan-2-one is C=C(C#N)C(=O)O.C=COCC(C)=O.
What is the InChIKey of 2-cyanoprop-2-enoic acid;1-ethenoxypropan-2-one?
The InChIKey is KFQRXEWSTCFPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H3NO2/c1-3-7-4-5(2)6;1-3(2-5)4(6)7/h3H,1,4H2,2H3;1H2,(H,6,7).
What are the key properties of 2-cyanoprop-2-enoic acid;1-ethenoxypropan-2-one?
2-cyanoprop-2-enoic acid;1-ethenoxypropan-2-one has a molecular weight of 197.19 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoprop-2-enoic acid;1-ethenoxypropan-2-one is sourced from PubChem (CID 87311686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).