(Z)-3-amino-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile

C10H8Br2N2 — CID 107981275

IUPAC(Z)-3-amino-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C(/N)c1cc(Br)cc(Br)c1
InChIInChI=1S/C10H8Br2N2/c1-6(5-13)10(14)7-2-8(11)4-9(12)3-7/h2-4H,14H2,1H3/b10-6-
InChIKeyQUJAJQSZSNLURA-POHAHGRESA-N
MW316.00 g/mol
LogP3.42
Rot. Bonds1

About (Z)-3-amino-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile

(Z)-3-amino-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile (PubChem CID 107981275) has the molecular formula C10H8Br2N2 and a molecular weight of 316.00 g/mol. Its IUPAC name is (Z)-3-amino-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile
PubChem CID107981275
Molecular FormulaC10H8Br2N2
Molecular Weight316.00 g/mol
Exact Mass313.91
IUPAC Name(Z)-3-amino-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C(/N)c1cc(Br)cc(Br)c1
InChIInChI=1S/C10H8Br2N2/c1-6(5-13)10(14)7-2-8(11)4-9(12)3-7/h2-4H,14H2,1H3/b10-6-
InChIKeyQUJAJQSZSNLURA-POHAHGRESA-N
XLogP3.42
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.00
LogP ≤ 53.42
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 (Z)-3-amino-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-amino-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile (CID 107981275) is (Z)-3-amino-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-amino-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile is C/C(C#N)=C(/N)c1cc(Br)cc(Br)c1.
What is the InChIKey of (Z)-3-amino-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile?
The InChIKey is QUJAJQSZSNLURA-POHAHGRESA-N. The full InChI is InChI=1S/C10H8Br2N2/c1-6(5-13)10(14)7-2-8(11)4-9(12)3-7/h2-4H,14H2,1H3/b10-6-.
What are the key properties of (Z)-3-amino-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile?
(Z)-3-amino-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile has a molecular weight of 316.00 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 107981275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).