(Z)-3-(6-bromonaphthalen-2-yl)-3-chloro-2-methylprop-2-enenitrile

C14H9BrClN — CID 115354144

IUPAC(Z)-3-(6-bromonaphthalen-2-yl)-3-chloro-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C(/Cl)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C14H9BrClN/c1-9(8-17)14(16)12-3-2-11-7-13(15)5-4-10(11)6-12/h2-7H,1H3/b14-9-
InChIKeyKYLLPUFOTNNBBX-ZROIWOOFSA-N
MW306.59 g/mol
LogP5.10
Rot. Bonds1

About (Z)-3-(6-bromonaphthalen-2-yl)-3-chloro-2-methylprop-2-enenitrile

(Z)-3-(6-bromonaphthalen-2-yl)-3-chloro-2-methylprop-2-enenitrile (PubChem CID 115354144) has the molecular formula C14H9BrClN and a molecular weight of 306.59 g/mol. Its IUPAC name is (Z)-3-(6-bromonaphthalen-2-yl)-3-chloro-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(6-bromonaphthalen-2-yl)-3-chloro-2-methylprop-2-enenitrile
PubChem CID115354144
Molecular FormulaC14H9BrClN
Molecular Weight306.59 g/mol
Exact Mass304.96
IUPAC Name(Z)-3-(6-bromonaphthalen-2-yl)-3-chloro-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C(/Cl)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C14H9BrClN/c1-9(8-17)14(16)12-3-2-11-7-13(15)5-4-10(11)6-12/h2-7H,1H3/b14-9-
InChIKeyKYLLPUFOTNNBBX-ZROIWOOFSA-N
XLogP5.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.59
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(6-bromonaphthalen-2-yl)-3-chloro-2-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-(6-bromonaphthalen-2-yl)-3-chloro-2-methylprop-2-enenitrile (CID 115354144) is (Z)-3-(6-bromonaphthalen-2-yl)-3-chloro-2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(6-bromonaphthalen-2-yl)-3-chloro-2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(6-bromonaphthalen-2-yl)-3-chloro-2-methylprop-2-enenitrile is C/C(C#N)=C(/Cl)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of (Z)-3-(6-bromonaphthalen-2-yl)-3-chloro-2-methylprop-2-enenitrile?
The InChIKey is KYLLPUFOTNNBBX-ZROIWOOFSA-N. The full InChI is InChI=1S/C14H9BrClN/c1-9(8-17)14(16)12-3-2-11-7-13(15)5-4-10(11)6-12/h2-7H,1H3/b14-9-.
What are the key properties of (Z)-3-(6-bromonaphthalen-2-yl)-3-chloro-2-methylprop-2-enenitrile?
(Z)-3-(6-bromonaphthalen-2-yl)-3-chloro-2-methylprop-2-enenitrile has a molecular weight of 306.59 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(6-bromonaphthalen-2-yl)-3-chloro-2-methylprop-2-enenitrile is sourced from PubChem (CID 115354144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).