(Z)-2-[(3-cyano-1,2-oxazol-5-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide

C9H9BrN4O — CID 166837223

IUPAC(Z)-2-[(3-cyano-1,2-oxazol-5-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide
SMILES[H]/N=C(Br)/C(=C\NC)Cc1cc(C#N)no1
InChIInChI=1S/C9H9BrN4O/c1-13-5-6(9(10)12)2-8-3-7(4-11)14-15-8/h3,5,12-13H,2H2,1H3/b6-5-,12-9-
InChIKeyJDDDMSQWYPOKJF-ZGCJARKRSA-N
MW269.10 g/mol
LogP1.56
Rot. Bonds4

About (Z)-2-[(3-cyano-1,2-oxazol-5-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide

(Z)-2-[(3-cyano-1,2-oxazol-5-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide (PubChem CID 166837223) has the molecular formula C9H9BrN4O and a molecular weight of 269.10 g/mol. Its IUPAC name is (Z)-2-[(3-cyano-1,2-oxazol-5-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide.

Molecular Properties

Compound Name(Z)-2-[(3-cyano-1,2-oxazol-5-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide
PubChem CID166837223
Molecular FormulaC9H9BrN4O
Molecular Weight269.10 g/mol
Exact Mass268.00
IUPAC Name(Z)-2-[(3-cyano-1,2-oxazol-5-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide
SMILES[H]/N=C(Br)/C(=C\NC)Cc1cc(C#N)no1
InChIInChI=1S/C9H9BrN4O/c1-13-5-6(9(10)12)2-8-3-7(4-11)14-15-8/h3,5,12-13H,2H2,1H3/b6-5-,12-9-
InChIKeyJDDDMSQWYPOKJF-ZGCJARKRSA-N
XLogP1.56
TPSA85.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(3-cyano-1,2-oxazol-5-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide?
The IUPAC name of (Z)-2-[(3-cyano-1,2-oxazol-5-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide (CID 166837223) is (Z)-2-[(3-cyano-1,2-oxazol-5-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide.
What is the SMILES notation for (Z)-2-[(3-cyano-1,2-oxazol-5-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide?
The canonical SMILES for (Z)-2-[(3-cyano-1,2-oxazol-5-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide is [H]/N=C(Br)/C(=C\NC)Cc1cc(C#N)no1.
What is the InChIKey of (Z)-2-[(3-cyano-1,2-oxazol-5-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide?
The InChIKey is JDDDMSQWYPOKJF-ZGCJARKRSA-N. The full InChI is InChI=1S/C9H9BrN4O/c1-13-5-6(9(10)12)2-8-3-7(4-11)14-15-8/h3,5,12-13H,2H2,1H3/b6-5-,12-9-.
What are the key properties of (Z)-2-[(3-cyano-1,2-oxazol-5-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide?
(Z)-2-[(3-cyano-1,2-oxazol-5-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide has a molecular weight of 269.10 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(3-cyano-1,2-oxazol-5-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide is sourced from PubChem (CID 166837223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).