(Z)-3-amino-3-(4-bromophenyl)prop-2-enenitrile

C9H7BrN2 — CID 5399178

IUPAC(Z)-3-amino-3-(4-bromophenyl)prop-2-enenitrile
SMILESN#C/C=C(\N)c1ccc(Br)cc1
InChIInChI=1S/C9H7BrN2/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-5H,12H2/b9-5-
InChIKeyAHDJAZMPXGPTEA-UITAMQMPSA-N
MW223.07 g/mol
LogP2.27
Rot. Bonds1

About (Z)-3-amino-3-(4-bromophenyl)prop-2-enenitrile

(Z)-3-amino-3-(4-bromophenyl)prop-2-enenitrile (PubChem CID 5399178) has the molecular formula C9H7BrN2 and a molecular weight of 223.07 g/mol. Its IUPAC name is (Z)-3-amino-3-(4-bromophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-3-(4-bromophenyl)prop-2-enenitrile
PubChem CID5399178
Molecular FormulaC9H7BrN2
Molecular Weight223.07 g/mol
Exact Mass221.98
IUPAC Name(Z)-3-amino-3-(4-bromophenyl)prop-2-enenitrile
SMILESN#C/C=C(\N)c1ccc(Br)cc1
InChIInChI=1S/C9H7BrN2/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-5H,12H2/b9-5-
InChIKeyAHDJAZMPXGPTEA-UITAMQMPSA-N
XLogP2.27
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 52.27
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-(4-bromophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-amino-3-(4-bromophenyl)prop-2-enenitrile (CID 5399178) is (Z)-3-amino-3-(4-bromophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-3-(4-bromophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-amino-3-(4-bromophenyl)prop-2-enenitrile is N#C/C=C(\N)c1ccc(Br)cc1.
What is the InChIKey of (Z)-3-amino-3-(4-bromophenyl)prop-2-enenitrile?
The InChIKey is AHDJAZMPXGPTEA-UITAMQMPSA-N. The full InChI is InChI=1S/C9H7BrN2/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-5H,12H2/b9-5-.
What are the key properties of (Z)-3-amino-3-(4-bromophenyl)prop-2-enenitrile?
(Z)-3-amino-3-(4-bromophenyl)prop-2-enenitrile has a molecular weight of 223.07 g/mol, XLogP of 2.27, 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-(4-bromophenyl)prop-2-enenitrile is sourced from PubChem (CID 5399178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).