bicyclo[3.1.0]hexa-1(6),2,4-triene-6-carbonitrile;ethyl 3-aminoprop-2-enoate

C12H12N2O2 — CID 174706493

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene-6-carbonitrile;ethyl 3-aminoprop-2-enoate
SMILESCCOC(=O)C=CN.N#Cc1c2cccc1-2
InChIInChI=1S/C7H3N.C5H9NO2/c8-4-7-5-2-1-3-6(5)7;1-2-8-5(7)3-4-6/h1-3H;3-4H,2,6H2,1H3
InChIKeyYURUVQFDZCNYDO-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.56
Rot. Bonds2

About bicyclo[3.1.0]hexa-1(6),2,4-triene-6-carbonitrile;ethyl 3-aminoprop-2-enoate

bicyclo[3.1.0]hexa-1(6),2,4-triene-6-carbonitrile;ethyl 3-aminoprop-2-enoate (PubChem CID 174706493) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene-6-carbonitrile;ethyl 3-aminoprop-2-enoate.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene-6-carbonitrile;ethyl 3-aminoprop-2-enoate
PubChem CID174706493
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene-6-carbonitrile;ethyl 3-aminoprop-2-enoate
SMILESCCOC(=O)C=CN.N#Cc1c2cccc1-2
InChIInChI=1S/C7H3N.C5H9NO2/c8-4-7-5-2-1-3-6(5)7;1-2-8-5(7)3-4-6/h1-3H;3-4H,2,6H2,1H3
InChIKeyYURUVQFDZCNYDO-UHFFFAOYSA-N
XLogP1.56
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bicyclo[3.1.0]hexa-1(6),2,4-triene-6-carbonitrile;ethyl 3-aminoprop-2-enoate with MolForge

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Related Compounds

ethyl 3-(3-amino-2-cyanophenyl)prop-2-enoate
CID 169480315
ethyl (Z)-3-(3-amino-2-cyanophenyl)prop-2-enoate
CID 135341226
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate
CID 114650558
ethyl 3-(2-cyanopyrimidin-5-yl)prop-2-enoate
CID 169480203
ethyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 57408075
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851695
ethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate
CID 107467558
ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate
CID 169480310
ethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate
CID 80549808

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene-6-carbonitrile;ethyl 3-aminoprop-2-enoate?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene-6-carbonitrile;ethyl 3-aminoprop-2-enoate (CID 174706493) is bicyclo[3.1.0]hexa-1(6),2,4-triene-6-carbonitrile;ethyl 3-aminoprop-2-enoate.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene-6-carbonitrile;ethyl 3-aminoprop-2-enoate?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene-6-carbonitrile;ethyl 3-aminoprop-2-enoate is CCOC(=O)C=CN.N#Cc1c2cccc1-2.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene-6-carbonitrile;ethyl 3-aminoprop-2-enoate?
The InChIKey is YURUVQFDZCNYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N.C5H9NO2/c8-4-7-5-2-1-3-6(5)7;1-2-8-5(7)3-4-6/h1-3H;3-4H,2,6H2,1H3.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene-6-carbonitrile;ethyl 3-aminoprop-2-enoate?
bicyclo[3.1.0]hexa-1(6),2,4-triene-6-carbonitrile;ethyl 3-aminoprop-2-enoate has a molecular weight of 216.24 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene-6-carbonitrile;ethyl 3-aminoprop-2-enoate is sourced from PubChem (CID 174706493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).