2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate

C11H12N2O4 — CID 139581489

IUPAC2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)O.C=C(C#N)C(=O)OC(C)C
InChIInChI=1S/C7H9NO2.C4H3NO2/c1-5(2)10-7(9)6(3)4-8;1-3(2-5)4(6)7/h5H,3H2,1-2H3;1H2,(H,6,7)
InChIKeyVKGGIMCMAGYEAS-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.17
Rot. Bonds3

About 2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate

2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate (PubChem CID 139581489) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate
PubChem CID139581489
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)O.C=C(C#N)C(=O)OC(C)C
InChIInChI=1S/C7H9NO2.C4H3NO2/c1-5(2)10-7(9)6(3)4-8;1-3(2-5)4(6)7/h5H,3H2,1-2H3;1H2,(H,6,7)
InChIKeyVKGGIMCMAGYEAS-UHFFFAOYSA-N
XLogP1.17
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methoxyethoxy)ethyl 2-cyanoprop-2-enoate
CID 170426406
2-cyanoprop-2-enoic acid;N-methylmethanamine
CID 21218802
methyl prop-2-enoate;1-propan-2-yloxyethyl 2-cyanoprop-2-enoate
CID 174770425
3-(2-cyanoprop-2-enoyloxy)-2-ethylbutanoic acid
CID 160925195
2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid
CID 174905541
1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate
CID 73414399
2-cyanoprop-2-enoic acid;hexan-2-ol
CID 175333781
2-cyanoprop-2-enoic acid;3-methylheptane
CID 174799306
butane-1,4-diol;bis(2-cyanoprop-2-enoic acid)
CID 86733830
2-cyanoprop-2-enoyl 2-hydroxy-3-methylbutanoate
CID 141195674
1-propoxypropyl 2-cyanoprop-2-enoate
CID 87744314
2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate
CID 161002786

Frequently Asked Questions

What is the IUPAC name of 2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate?
The IUPAC name of 2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate (CID 139581489) is 2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate.
What is the SMILES notation for 2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate?
The canonical SMILES for 2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)O.C=C(C#N)C(=O)OC(C)C.
What is the InChIKey of 2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate?
The InChIKey is VKGGIMCMAGYEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2.C4H3NO2/c1-5(2)10-7(9)6(3)4-8;1-3(2-5)4(6)7/h5H,3H2,1-2H3;1H2,(H,6,7).
What are the key properties of 2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate?
2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate has a molecular weight of 236.23 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate is sourced from PubChem (CID 139581489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).