N-[2-(1-cyanoethyl)phenyl]prop-2-enehydrazide

C12H13N3O — CID 67860179

IUPACN-[2-(1-cyanoethyl)phenyl]prop-2-enehydrazide
SMILESC=CC(=O)N(N)c1ccccc1C(C)C#N
InChIInChI=1S/C12H13N3O/c1-3-12(16)15(14)11-7-5-4-6-10(11)9(2)8-13/h3-7,9H,1,14H2,2H3
InChIKeyDAZBNMKUVFPUBL-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.71
Rot. Bonds3

About N-[2-(1-cyanoethyl)phenyl]prop-2-enehydrazide

N-[2-(1-cyanoethyl)phenyl]prop-2-enehydrazide (PubChem CID 67860179) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is N-[2-(1-cyanoethyl)phenyl]prop-2-enehydrazide.

Molecular Properties

Compound NameN-[2-(1-cyanoethyl)phenyl]prop-2-enehydrazide
PubChem CID67860179
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC NameN-[2-(1-cyanoethyl)phenyl]prop-2-enehydrazide
SMILESC=CC(=O)N(N)c1ccccc1C(C)C#N
InChIInChI=1S/C12H13N3O/c1-3-12(16)15(14)11-7-5-4-6-10(11)9(2)8-13/h3-7,9H,1,14H2,2H3
InChIKeyDAZBNMKUVFPUBL-UHFFFAOYSA-N
XLogP1.71
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-cyanoethyl)phenyl]prop-2-enehydrazide?
The IUPAC name of N-[2-(1-cyanoethyl)phenyl]prop-2-enehydrazide (CID 67860179) is N-[2-(1-cyanoethyl)phenyl]prop-2-enehydrazide.
What is the SMILES notation for N-[2-(1-cyanoethyl)phenyl]prop-2-enehydrazide?
The canonical SMILES for N-[2-(1-cyanoethyl)phenyl]prop-2-enehydrazide is C=CC(=O)N(N)c1ccccc1C(C)C#N.
What is the InChIKey of N-[2-(1-cyanoethyl)phenyl]prop-2-enehydrazide?
The InChIKey is DAZBNMKUVFPUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-3-12(16)15(14)11-7-5-4-6-10(11)9(2)8-13/h3-7,9H,1,14H2,2H3.
What are the key properties of N-[2-(1-cyanoethyl)phenyl]prop-2-enehydrazide?
N-[2-(1-cyanoethyl)phenyl]prop-2-enehydrazide has a molecular weight of 215.26 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-cyanoethyl)phenyl]prop-2-enehydrazide is sourced from PubChem (CID 67860179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).