benzyl (E)-3-cyanoprop-2-enoate

C11H9NO2 — CID 15285348

IUPACbenzyl (E)-3-cyanoprop-2-enoate
SMILESN#C/C=C/C(=O)OCc1ccccc1
InChIInChI=1S/C11H9NO2/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-7H,9H2/b7-4+
InChIKeyISTMDTFQYFVMHN-QPJJXVBHSA-N
MW187.20 g/mol
LogP1.81
Rot. Bonds3

About benzyl (E)-3-cyanoprop-2-enoate

benzyl (E)-3-cyanoprop-2-enoate (PubChem CID 15285348) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is benzyl (E)-3-cyanoprop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-cyanoprop-2-enoate
PubChem CID15285348
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Namebenzyl (E)-3-cyanoprop-2-enoate
SMILESN#C/C=C/C(=O)OCc1ccccc1
InChIInChI=1S/C11H9NO2/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-7H,9H2/b7-4+
InChIKeyISTMDTFQYFVMHN-QPJJXVBHSA-N
XLogP1.81
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

benzyl (E)-3-aminoprop-2-enoate
CID 12649137
acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779
benzyl (E)-but-2-enoate
CID 5356259
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155
benzyl 2-hydroxyiminoacetate
CID 139661183
1-O-benzyl 4-O-nitro (Z)-but-2-enedioate
CID 174849176
benzyl hex-2-enoate
CID 3828590

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-cyanoprop-2-enoate?
The IUPAC name of benzyl (E)-3-cyanoprop-2-enoate (CID 15285348) is benzyl (E)-3-cyanoprop-2-enoate.
What is the SMILES notation for benzyl (E)-3-cyanoprop-2-enoate?
The canonical SMILES for benzyl (E)-3-cyanoprop-2-enoate is N#C/C=C/C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-3-cyanoprop-2-enoate?
The InChIKey is ISTMDTFQYFVMHN-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H9NO2/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-7H,9H2/b7-4+.
What are the key properties of benzyl (E)-3-cyanoprop-2-enoate?
benzyl (E)-3-cyanoprop-2-enoate has a molecular weight of 187.20 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-cyanoprop-2-enoate is sourced from PubChem (CID 15285348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).