(2Z)-2-[amino-(3,5-dibromophenyl)methylidene]butanenitrile

C11H10Br2N2 — CID 107981277

IUPAC(2Z)-2-[amino-(3,5-dibromophenyl)methylidene]butanenitrile
SMILESCC/C(C#N)=C(/N)c1cc(Br)cc(Br)c1
InChIInChI=1S/C11H10Br2N2/c1-2-7(6-14)11(15)8-3-9(12)5-10(13)4-8/h3-5H,2,15H2,1H3/b11-7-
InChIKeyWBVAELKPOOVBFK-XFFZJAGNSA-N
MW330.02 g/mol
LogP3.81
Rot. Bonds2

About (2Z)-2-[amino-(3,5-dibromophenyl)methylidene]butanenitrile

(2Z)-2-[amino-(3,5-dibromophenyl)methylidene]butanenitrile (PubChem CID 107981277) has the molecular formula C11H10Br2N2 and a molecular weight of 330.02 g/mol. Its IUPAC name is (2Z)-2-[amino-(3,5-dibromophenyl)methylidene]butanenitrile.

Molecular Properties

Compound Name(2Z)-2-[amino-(3,5-dibromophenyl)methylidene]butanenitrile
PubChem CID107981277
Molecular FormulaC11H10Br2N2
Molecular Weight330.02 g/mol
Exact Mass327.92
IUPAC Name(2Z)-2-[amino-(3,5-dibromophenyl)methylidene]butanenitrile
SMILESCC/C(C#N)=C(/N)c1cc(Br)cc(Br)c1
InChIInChI=1S/C11H10Br2N2/c1-2-7(6-14)11(15)8-3-9(12)5-10(13)4-8/h3-5H,2,15H2,1H3/b11-7-
InChIKeyWBVAELKPOOVBFK-XFFZJAGNSA-N
XLogP3.81
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.02
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[amino-(3,5-dibromophenyl)methylidene]butanenitrile?
The IUPAC name of (2Z)-2-[amino-(3,5-dibromophenyl)methylidene]butanenitrile (CID 107981277) is (2Z)-2-[amino-(3,5-dibromophenyl)methylidene]butanenitrile.
What is the SMILES notation for (2Z)-2-[amino-(3,5-dibromophenyl)methylidene]butanenitrile?
The canonical SMILES for (2Z)-2-[amino-(3,5-dibromophenyl)methylidene]butanenitrile is CC/C(C#N)=C(/N)c1cc(Br)cc(Br)c1.
What is the InChIKey of (2Z)-2-[amino-(3,5-dibromophenyl)methylidene]butanenitrile?
The InChIKey is WBVAELKPOOVBFK-XFFZJAGNSA-N. The full InChI is InChI=1S/C11H10Br2N2/c1-2-7(6-14)11(15)8-3-9(12)5-10(13)4-8/h3-5H,2,15H2,1H3/b11-7-.
What are the key properties of (2Z)-2-[amino-(3,5-dibromophenyl)methylidene]butanenitrile?
(2Z)-2-[amino-(3,5-dibromophenyl)methylidene]butanenitrile has a molecular weight of 330.02 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[amino-(3,5-dibromophenyl)methylidene]butanenitrile is sourced from PubChem (CID 107981277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).