N-benzyl-2-cyano-3-hydroxypent-2-enamide

C13H14N2O2 — CID 140970102

IUPACN-benzyl-2-cyano-3-hydroxypent-2-enamide
SMILESCCC(O)=C(C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C13H14N2O2/c1-2-12(16)11(8-14)13(17)15-9-10-6-4-3-5-7-10/h3-7,16H,2,9H2,1H3,(H,15,17)
InChIKeySDAFUHMZSPSBKT-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.05
Rot. Bonds4

About N-benzyl-2-cyano-3-hydroxypent-2-enamide

N-benzyl-2-cyano-3-hydroxypent-2-enamide (PubChem CID 140970102) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is N-benzyl-2-cyano-3-hydroxypent-2-enamide.

Molecular Properties

Compound NameN-benzyl-2-cyano-3-hydroxypent-2-enamide
PubChem CID140970102
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC NameN-benzyl-2-cyano-3-hydroxypent-2-enamide
SMILESCCC(O)=C(C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C13H14N2O2/c1-2-12(16)11(8-14)13(17)15-9-10-6-4-3-5-7-10/h3-7,16H,2,9H2,1H3,(H,15,17)
InChIKeySDAFUHMZSPSBKT-UHFFFAOYSA-N
XLogP2.05
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(Z)-N-benzyl-2-cyano-3-hydroxybut-2-enamide
CID 67840001
(Z)-3-amino-N-benzyl-2-cyanobut-2-enamide
CID 91998931
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide
CID 919634
(E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride
CID 121011656
ethyl 4-[(E)-1-amino-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 134914995
N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide
CID 4215678
N-benzyl-2-methylidenepentanamide
CID 130015312
N-benzyl-2,4-dimethylpenta-2,3-dienamide
CID 11746007
N-benzyl-2-cyano-2-cyclooctylideneacetamide
CID 4511559
N'-benzyloxamide
CID 561416
(Z)-N-benzyl-2-cyano-3-(4,4-dimethyl-1,3-dioxolan-2-yl)prop-2-enamide
CID 146025184

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyano-3-hydroxypent-2-enamide?
The IUPAC name of N-benzyl-2-cyano-3-hydroxypent-2-enamide (CID 140970102) is N-benzyl-2-cyano-3-hydroxypent-2-enamide.
What is the SMILES notation for N-benzyl-2-cyano-3-hydroxypent-2-enamide?
The canonical SMILES for N-benzyl-2-cyano-3-hydroxypent-2-enamide is CCC(O)=C(C#N)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-cyano-3-hydroxypent-2-enamide?
The InChIKey is SDAFUHMZSPSBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-12(16)11(8-14)13(17)15-9-10-6-4-3-5-7-10/h3-7,16H,2,9H2,1H3,(H,15,17).
What are the key properties of N-benzyl-2-cyano-3-hydroxypent-2-enamide?
N-benzyl-2-cyano-3-hydroxypent-2-enamide has a molecular weight of 230.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyano-3-hydroxypent-2-enamide is sourced from PubChem (CID 140970102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).