(Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-phenylprop-2-enenitrile

C16H12BrNO — CID 162415793

IUPAC(Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-phenylprop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1)C(O)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO/c17-15-8-6-13(7-9-15)16(19)14(11-18)10-12-4-2-1-3-5-12/h1-10,16,19H/b14-10-
InChIKeyLYNLGRFMRGJZGZ-UVTDQMKNSA-N
MW314.18 g/mol
LogP4.09
Rot. Bonds3

About (Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-phenylprop-2-enenitrile

(Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-phenylprop-2-enenitrile (PubChem CID 162415793) has the molecular formula C16H12BrNO and a molecular weight of 314.18 g/mol. Its IUPAC name is (Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-phenylprop-2-enenitrile
PubChem CID162415793
Molecular FormulaC16H12BrNO
Molecular Weight314.18 g/mol
Exact Mass313.01
IUPAC Name(Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-phenylprop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1)C(O)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO/c17-15-8-6-13(7-9-15)16(19)14(11-18)10-12-4-2-1-3-5-12/h1-10,16,19H/b14-10-
InChIKeyLYNLGRFMRGJZGZ-UVTDQMKNSA-N
XLogP4.09
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 54.09
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)-2-[(4-bromophenyl)-hydroxymethyl]-3-phenylprop-2-enenitrile?
The IUPAC name of (Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-phenylprop-2-enenitrile (CID 162415793) is (Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-phenylprop-2-enenitrile is N#C/C(=C/c1ccccc1)C(O)c1ccc(Br)cc1.
What is the InChIKey of (Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-phenylprop-2-enenitrile?
The InChIKey is LYNLGRFMRGJZGZ-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H12BrNO/c17-15-8-6-13(7-9-15)16(19)14(11-18)10-12-4-2-1-3-5-12/h1-10,16,19H/b14-10-.
What are the key properties of (Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-phenylprop-2-enenitrile?
(Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-phenylprop-2-enenitrile has a molecular weight of 314.18 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-phenylprop-2-enenitrile is sourced from PubChem (CID 162415793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).