(4-cyanophenyl) (Z)-2,5-diaminohex-3-enoate

C13H15N3O2 — CID 147619294

IUPAC(4-cyanophenyl) (Z)-2,5-diaminohex-3-enoate
SMILESCC(N)/C=C\C(N)C(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C13H15N3O2/c1-9(15)2-7-12(16)13(17)18-11-5-3-10(8-14)4-6-11/h2-7,9,12H,15-16H2,1H3/b7-2-
InChIKeyGDNZFSNVRJAJJK-UQCOIBPSSA-N
MW245.28 g/mol
LogP0.69
Rot. Bonds4

About (4-cyanophenyl) (Z)-2,5-diaminohex-3-enoate

(4-cyanophenyl) (Z)-2,5-diaminohex-3-enoate (PubChem CID 147619294) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is (4-cyanophenyl) (Z)-2,5-diaminohex-3-enoate.

Molecular Properties

Compound Name(4-cyanophenyl) (Z)-2,5-diaminohex-3-enoate
PubChem CID147619294
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name(4-cyanophenyl) (Z)-2,5-diaminohex-3-enoate
SMILESCC(N)/C=C\C(N)C(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C13H15N3O2/c1-9(15)2-7-12(16)13(17)18-11-5-3-10(8-14)4-6-11/h2-7,9,12H,15-16H2,1H3/b7-2-
InChIKeyGDNZFSNVRJAJJK-UQCOIBPSSA-N
XLogP0.69
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate
CID 7913075
(4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3421526
(4-cyanophenyl) propanoate
CID 643285
(4-cyanophenyl) 2-ethylhexanoate
CID 11086042
(4-cyanophenyl) 2-(5-formylimidazol-1-yl)propanoate
CID 87541997
4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
CID 6933766
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
[4-(4-cyanophenyl)phenyl] (E)-but-2-enoate
CID 101034171
(2R)-3-(4-cyanophenoxy)-2-methylpropanamide
CID 70943065
(4-cyanophenyl) 2-[5-(hydroxymethyl)imidazol-1-yl]propanoate
CID 68698511
[4-(4-cyanophenyl)phenyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 7910455
N-(4-cyanophenoxy)acetamide
CID 174609340

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) (Z)-2,5-diaminohex-3-enoate?
The IUPAC name of (4-cyanophenyl) (Z)-2,5-diaminohex-3-enoate (CID 147619294) is (4-cyanophenyl) (Z)-2,5-diaminohex-3-enoate.
What is the SMILES notation for (4-cyanophenyl) (Z)-2,5-diaminohex-3-enoate?
The canonical SMILES for (4-cyanophenyl) (Z)-2,5-diaminohex-3-enoate is CC(N)/C=C\C(N)C(=O)Oc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl) (Z)-2,5-diaminohex-3-enoate?
The InChIKey is GDNZFSNVRJAJJK-UQCOIBPSSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9(15)2-7-12(16)13(17)18-11-5-3-10(8-14)4-6-11/h2-7,9,12H,15-16H2,1H3/b7-2-.
What are the key properties of (4-cyanophenyl) (Z)-2,5-diaminohex-3-enoate?
(4-cyanophenyl) (Z)-2,5-diaminohex-3-enoate has a molecular weight of 245.28 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) (Z)-2,5-diaminohex-3-enoate is sourced from PubChem (CID 147619294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).