methyl (Z)-3-amino-2-cyanoprop-2-enoate

C5H6N2O2 — CID 102484280

IUPACmethyl (Z)-3-amino-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C\N
InChIInChI=1S/C5H6N2O2/c1-9-5(8)4(2-6)3-7/h2H,6H2,1H3/b4-2-
InChIKeyVAJUIHJBPIKSHM-RQOWECAXSA-N
MW126.11 g/mol
LogP-0.47
Rot. Bonds1

About methyl (Z)-3-amino-2-cyanoprop-2-enoate

methyl (Z)-3-amino-2-cyanoprop-2-enoate (PubChem CID 102484280) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is methyl (Z)-3-amino-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-amino-2-cyanoprop-2-enoate
PubChem CID102484280
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Namemethyl (Z)-3-amino-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C\N
InChIInChI=1S/C5H6N2O2/c1-9-5(8)4(2-6)3-7/h2H,6H2,1H3/b4-2-
InChIKeyVAJUIHJBPIKSHM-RQOWECAXSA-N
XLogP-0.47
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 2732123
methyl (Z)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 6925004
methyl (E)-2-cyano-5-methylhex-2-enoate
CID 11194550
dimethyl 2,8-dicyanonona-2,4,6-trienedioate
CID 71399502
methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 67839057
methyl 2-cyano-3-[ethenyl(dimethyl)silyl]prop-2-enoate
CID 175468999
methyl 2-cyano-3-(2,2-dimethylcyclopropyl)prop-2-enoate
CID 91011632
methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
CID 968615
methyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate
CID 143111877
methyl 2-cyano-7-(dimethylamino)-5-methylhepta-2,4,6-trienoate
CID 76836197
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-amino-2-cyanoprop-2-enoate?
The IUPAC name of methyl (Z)-3-amino-2-cyanoprop-2-enoate (CID 102484280) is methyl (Z)-3-amino-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-amino-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (Z)-3-amino-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C\N.
What is the InChIKey of methyl (Z)-3-amino-2-cyanoprop-2-enoate?
The InChIKey is VAJUIHJBPIKSHM-RQOWECAXSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-9-5(8)4(2-6)3-7/h2H,6H2,1H3/b4-2-.
What are the key properties of methyl (Z)-3-amino-2-cyanoprop-2-enoate?
methyl (Z)-3-amino-2-cyanoprop-2-enoate has a molecular weight of 126.11 g/mol, XLogP of -0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-amino-2-cyanoprop-2-enoate is sourced from PubChem (CID 102484280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).