(Z)-3-[4-(aminomethyl)phenyl]-2-(3-aminooxiran-2-yl)-3-hydroxyprop-2-enenitrile

C12H13N3O2 — CID 176988408

IUPAC(Z)-3-[4-(aminomethyl)phenyl]-2-(3-aminooxiran-2-yl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=C(/O)c1ccc(CN)cc1)C1OC1N
InChIInChI=1S/C12H13N3O2/c13-5-7-1-3-8(4-2-7)10(16)9(6-14)11-12(15)17-11/h1-4,11-12,16H,5,13,15H2/b10-9-
InChIKeyQZWVDYPPRKSRCD-KTKRTIGZSA-N
MW231.25 g/mol
LogP0.62
Rot. Bonds3

About (Z)-3-[4-(aminomethyl)phenyl]-2-(3-aminooxiran-2-yl)-3-hydroxyprop-2-enenitrile

(Z)-3-[4-(aminomethyl)phenyl]-2-(3-aminooxiran-2-yl)-3-hydroxyprop-2-enenitrile (PubChem CID 176988408) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is (Z)-3-[4-(aminomethyl)phenyl]-2-(3-aminooxiran-2-yl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(aminomethyl)phenyl]-2-(3-aminooxiran-2-yl)-3-hydroxyprop-2-enenitrile
PubChem CID176988408
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name(Z)-3-[4-(aminomethyl)phenyl]-2-(3-aminooxiran-2-yl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=C(/O)c1ccc(CN)cc1)C1OC1N
InChIInChI=1S/C12H13N3O2/c13-5-7-1-3-8(4-2-7)10(16)9(6-14)11-12(15)17-11/h1-4,11-12,16H,5,13,15H2/b10-9-
InChIKeyQZWVDYPPRKSRCD-KTKRTIGZSA-N
XLogP0.62
TPSA108.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(aminomethyl)phenyl]-2-(3-aminooxiran-2-yl)-3-hydroxyprop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(aminomethyl)phenyl]-2-(3-aminooxiran-2-yl)-3-hydroxyprop-2-enenitrile (CID 176988408) is (Z)-3-[4-(aminomethyl)phenyl]-2-(3-aminooxiran-2-yl)-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(aminomethyl)phenyl]-2-(3-aminooxiran-2-yl)-3-hydroxyprop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(aminomethyl)phenyl]-2-(3-aminooxiran-2-yl)-3-hydroxyprop-2-enenitrile is N#C/C(=C(/O)c1ccc(CN)cc1)C1OC1N.
What is the InChIKey of (Z)-3-[4-(aminomethyl)phenyl]-2-(3-aminooxiran-2-yl)-3-hydroxyprop-2-enenitrile?
The InChIKey is QZWVDYPPRKSRCD-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-5-7-1-3-8(4-2-7)10(16)9(6-14)11-12(15)17-11/h1-4,11-12,16H,5,13,15H2/b10-9-.
What are the key properties of (Z)-3-[4-(aminomethyl)phenyl]-2-(3-aminooxiran-2-yl)-3-hydroxyprop-2-enenitrile?
(Z)-3-[4-(aminomethyl)phenyl]-2-(3-aminooxiran-2-yl)-3-hydroxyprop-2-enenitrile has a molecular weight of 231.25 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(aminomethyl)phenyl]-2-(3-aminooxiran-2-yl)-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 176988408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).